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Pmc-S-methylisothiourea

CAT: 0121-4027659.0001Size: 1 gDry Ice: NoHazardous: No
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CAT#:0121-4027659.0001Size:1 g
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CAS Number
185674-98-0
Specifications
Q-2330.0001
Sequence
Pmc-S-methylisothiourea
Molecular Formula
C₁₆H₂₄N₂O₃S₂
Molecular Weight
356.51
Shipping Conditions
Ambient Temperature
Storage Temperature
+5 ± 3 °C

Chemical Information

Pmc-S-methylisothiourea
CAS Number185674-98-0
PubChem CID3258915
IUPAC Namemethyl N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidothioate
Molecular FormulaC16H24N2O3S2
Molecular Weight356.5
XLogP3.6
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity568
SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)C)C)S(=O)(=O)N=C(N)SC)C
InChI
InChI=1S/C16H24N2O3S2/c1-9-10(2)14(23(19,20)18-15(17)22-6)11(3)12-7-8-16(4,5)21-13(9)12/h7-8H2,1-6H3,(H2,17,18)
InChIKey
HQHUGFRYEKXPQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pmc-S-methylisothiourea
CAS: 185674-98-0
CID: 3258915
Formula: C16H24N2O3S2
MW: 356.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass356.12283498
Monoisotopic Mass356.12283498
Topological Polar Surface Area115 Ų
Heavy Atom Count23
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FP111182-01Pmc-S-methylisothiourea
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C09473-25mg(S) -Methylisothiourea sulfate
TRC-C176970-100MGN-Carbomethoxy-S-methylisothiourea
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