4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide

C10H10N2O2S — CID 171870245

IUPAC4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
SMILESN#CC(O)C(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H10N2O2S/c11-5-8(13)9(14)6-1-3-7(4-2-6)10(12)15/h1-4,8-9,13-14H,(H2,12,15)
InChIKeyURAYAJBUPGMDHY-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.24
Rot. Bonds3

About 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide

4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide (PubChem CID 171870245) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
PubChem CID171870245
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
SMILESN#CC(O)C(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H10N2O2S/c11-5-8(13)9(14)6-1-3-7(4-2-6)10(12)15/h1-4,8-9,13-14H,(H2,12,15)
InChIKeyURAYAJBUPGMDHY-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

3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870240
2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171871292
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
CID 171871232
2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871500
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
4-(4-carbamothioylphenyl)benzenecarbothioamide
CID 101047178
3-(3-bromo-4-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871320
2,3-dihydroxy-3-(3-hydroxyphenyl)propanenitrile
CID 171869668

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide (CID 171870245) is 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide is N#CC(O)C(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
The InChIKey is URAYAJBUPGMDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c11-5-8(13)9(14)6-1-3-7(4-2-6)10(12)15/h1-4,8-9,13-14H,(H2,12,15).
What are the key properties of 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide?
4-(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 4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide is sourced from PubChem (CID 171870245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).