4-carbamothioylbenzoic acid

C8H7NO2S — CID 16772501

IUPAC4-carbamothioylbenzoic acid
SMILESNC(=S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H7NO2S/c9-7(12)5-1-3-6(4-2-5)8(10)11/h1-4H,(H2,9,12)(H,10,11)
InChIKeyGVEVKAIAOIRIAL-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.02
Rot. Bonds2

About 4-carbamothioylbenzoic acid

4-carbamothioylbenzoic acid (PubChem CID 16772501) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 4-carbamothioylbenzoic acid.

Molecular Properties

Compound Name4-carbamothioylbenzoic acid
PubChem CID16772501
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name4-carbamothioylbenzoic acid
SMILESNC(=S)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H7NO2S/c9-7(12)5-1-3-6(4-2-5)8(10)11/h1-4H,(H2,9,12)(H,10,11)
InChIKeyGVEVKAIAOIRIAL-UHFFFAOYSA-N
XLogP1.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carbamothioylbenzoic acid?
The IUPAC name of 4-carbamothioylbenzoic acid (CID 16772501) is 4-carbamothioylbenzoic acid.
What is the SMILES notation for 4-carbamothioylbenzoic acid?
The canonical SMILES for 4-carbamothioylbenzoic acid is NC(=S)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-carbamothioylbenzoic acid?
The InChIKey is GVEVKAIAOIRIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c9-7(12)5-1-3-6(4-2-5)8(10)11/h1-4H,(H2,9,12)(H,10,11).
What are the key properties of 4-carbamothioylbenzoic acid?
4-carbamothioylbenzoic acid has a molecular weight of 181.22 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioylbenzoic acid is sourced from PubChem (CID 16772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).