2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide

C12H14N2O3S — CID 65312807

IUPAC2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
SMILESN#CCSc1ccccc1C(=O)NC(CO)CO
InChIInChI=1S/C12H14N2O3S/c13-5-6-18-11-4-2-1-3-10(11)12(17)14-9(7-15)8-16/h1-4,9,15-16H,6-8H2,(H,14,17)
InChIKeyQIYMAWKAAPEWQZ-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.39
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide

2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide (PubChem CID 65312807) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
PubChem CID65312807
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
SMILESN#CCSc1ccccc1C(=O)NC(CO)CO
InChIInChI=1S/C12H14N2O3S/c13-5-6-18-11-4-2-1-3-10(11)12(17)14-9(7-15)8-16/h1-4,9,15-16H,6-8H2,(H,14,17)
InChIKeyQIYMAWKAAPEWQZ-UHFFFAOYSA-N
XLogP0.39
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
CID 42909036
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
2-(cyanomethylsulfanyl)-N-(3,4-dichlorophenyl)benzamide
CID 36677970
N-(1,3-dihydroxypropan-2-yl)-2-iodobenzamide
CID 65312404
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide (CID 65312807) is 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide is N#CCSc1ccccc1C(=O)NC(CO)CO.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide?
The InChIKey is QIYMAWKAAPEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c13-5-6-18-11-4-2-1-3-10(11)12(17)14-9(7-15)8-16/h1-4,9,15-16H,6-8H2,(H,14,17).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide?
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide has a molecular weight of 266.32 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide is sourced from PubChem (CID 65312807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).