2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide

C10H10N2O2S — CID 171870240

IUPAC2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
SMILESN#CC(O)C(O)c1ccccc1C(N)=S
InChIInChI=1S/C10H10N2O2S/c11-5-8(13)9(14)6-3-1-2-4-7(6)10(12)15/h1-4,8-9,13-14H,(H2,12,15)
InChIKeyZNKDONPBKOEGQN-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.24
Rot. Bonds3

About 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide

2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide (PubChem CID 171870240) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
PubChem CID171870240
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
SMILESN#CC(O)C(O)c1ccccc1C(N)=S
InChIInChI=1S/C10H10N2O2S/c11-5-8(13)9(14)6-3-1-2-4-7(6)10(12)15/h1-4,8-9,13-14H,(H2,12,15)
InChIKeyZNKDONPBKOEGQN-UHFFFAOYSA-N
XLogP0.24
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
2,3-dihydroxy-3-(2-iodophenyl)propanenitrile
CID 171871505
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
CID 171870836
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
3-(3-amino-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171869952
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
2,3-dihydroxy-3-[2-(hydroxyiminomethyl)phenyl]propanenitrile
CID 171870342
2-(2-cyano-1,2-dihydroxyethyl)benzenesulfonyl fluoride
CID 171870545
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871499

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide (CID 171870240) is 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide is N#CC(O)C(O)c1ccccc1C(N)=S.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
The InChIKey is ZNKDONPBKOEGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c11-5-8(13)9(14)6-3-1-2-4-7(6)10(12)15/h1-4,8-9,13-14H,(H2,12,15).
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide has a molecular weight of 222.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide is sourced from PubChem (CID 171870240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).