4-acetamidobenzenecarbothioic S-acid

C9H9NO2S — CID 86154982

IUPAC4-acetamidobenzenecarbothioic S-acid
SMILESCC(=O)Nc1ccc(C(=O)S)cc1
InChIInChI=1S/C9H9NO2S/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyNGXVHJJWAUHVLF-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.72
Rot. Bonds2

About 4-acetamidobenzenecarbothioic S-acid

4-acetamidobenzenecarbothioic S-acid (PubChem CID 86154982) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-acetamidobenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-acetamidobenzenecarbothioic S-acid
PubChem CID86154982
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4-acetamidobenzenecarbothioic S-acid
SMILESCC(=O)Nc1ccc(C(=O)S)cc1
InChIInChI=1S/C9H9NO2S/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyNGXVHJJWAUHVLF-UHFFFAOYSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamidobenzoyl chloride
CID 7010341
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
N-[4-(1-acetamidoethenyl)phenyl]acetamide
CID 102524968
N-[4-(4-hydroxybenzoyl)phenyl]acetamide
CID 91710939
4-(4-acetamidoanilino)benzoic acid
CID 11425691
N-(4-methylphenyl)acetamide
CID 7684
N-[4-(3,5-difluorobenzoyl)phenyl]acetamide
CID 43337955
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178
N-[4-(4-iodobenzoyl)phenyl]acetamide
CID 43337938
N-(4-ethanehydrazonoylphenyl)acetamide
CID 149149962
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzenecarbothioic S-acid?
The IUPAC name of 4-acetamidobenzenecarbothioic S-acid (CID 86154982) is 4-acetamidobenzenecarbothioic S-acid.
What is the SMILES notation for 4-acetamidobenzenecarbothioic S-acid?
The canonical SMILES for 4-acetamidobenzenecarbothioic S-acid is CC(=O)Nc1ccc(C(=O)S)cc1.
What is the InChIKey of 4-acetamidobenzenecarbothioic S-acid?
The InChIKey is NGXVHJJWAUHVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-acetamidobenzenecarbothioic S-acid?
4-acetamidobenzenecarbothioic S-acid has a molecular weight of 195.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzenecarbothioic S-acid is sourced from PubChem (CID 86154982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).