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MRS 2578 100mg

CAT: 0628-A11486-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A11486-100Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
711019-86-2

Chemical Information

Mrs2578

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CAS Number711019-86-2
PubChem CID16078986
IUPAC Name1-(3-isothiocyanatophenyl)-3-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea
Molecular FormulaC20H20N6S4
Molecular Weight472.7
XLogP6.3
Topological Polar Surface Area201
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity604
SMILES
C1=CC(=CC(=C1)N=C=S)NC(=S)NCCCCNC(=S)NC2=CC(=CC=C2)N=C=S
InChI
InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)
InChIKey
QOHNRGHTJPFMSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mrs2578
CAS: 711019-86-2
CID: 16078986
Formula: C20H20N6S4
MW: 472.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight472.7
XLogP36.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass472.06322936
Monoisotopic Mass472.06322936
Topological Polar Surface Area201 Ų
Heavy Atom Count30
Formal Charge0
Complexity604
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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