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THP-NCS

CAT: 0931-TSH-00099-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TSH-00099-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1807847-98-8
Bioactivity
THP-NCS is a reagent used in biochemical reactions.
Smiles
O=C1C=C(C)N(C)C(CNC(CCC(CCC(NCC2=C(C(C=C(C)N2C)=O)OCC3=CC=CC=C3)=O)(CCC(NCC4=C(C(C=C(C)N4C)=O)OCC5=CC=CC=C5)=O)NC(CCNC(NC6=CC=C(C=C6)N=C=S)=S)=O)=O)=C1OCC7=CC=CC=C7
Molecular Formula
C66H74N10O10S2
Molecular Weight
1231.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Thp-ncs
CAS Number1807847-98-8
PubChem CID138376283
IUPAC NameN,N'-bis[(1,6-dimethyl-4-oxo-3-phenylmethoxy-2-pyridinyl)methyl]-4-[3-[(1,6-dimethyl-4-oxo-3-phenylmethoxy-2-pyridinyl)methylamino]-3-oxopropyl]-4-[3-[(4-isothiocyanatophenyl)carbamothioylamino]propanoylamino]heptanediamide
Molecular FormulaC66H74N10O10S2
Molecular Weight1231.5
XLogP6.6
Topological Polar Surface Area306
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count30
Heavy Atom Count88
Formal Charge0
Complexity2540
SMILES
CC1=CC(=O)C(=C(N1C)CNC(=O)CCC(CCC(=O)NCC2=C(C(=O)C=C(N2C)C)OCC3=CC=CC=C3)(CCC(=O)NCC4=C(C(=O)C=C(N4C)C)OCC5=CC=CC=C5)NC(=O)CCNC(=S)NC6=CC=C(C=C6)N=C=S)OCC7=CC=CC=C7
InChI
InChI=1S/C66H74N10O10S2/c1-44-34-55(77)62(84-40-47-16-10-7-11-17-47)52(74(44)4)37-68-58(80)26-30-66(73-61(83)29-33-67-65(88)72-51-24-22-50(23-25-51)71-43-87,31-27-59(81)69-38-53-63(56(78)35-45(2)75(53)5)85-41-48-18-12-8-13-19-48)32-28-60(82)70-39-54-64(57(79)36-46(3)76(54)6)86-42-49-20-14-9-15-21-49/h7-25,34-36H,26-33,37-42H2,1-6H3,(H,68,80)(H,69,81)(H,70,82)(H,73,83)(H2,67,72,88)
InChIKey
QNJZPMOAYGHWKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thp-ncs
CAS: 1807847-98-8
CID: 138376283
Formula: C66H74N10O10S2
MW: 1231.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1231.5
XLogP36.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count30
Exact Mass1230.50308094
Monoisotopic Mass1230.50308094
Topological Polar Surface Area306 Ų
Heavy Atom Count88
Formal Charge0
Complexity2540
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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