3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid

C16H15NO2S2 — CID 94804925

IUPAC3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
SMILESNC(=S)c1ccc(CSCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO2S2/c17-15(20)13-6-4-11(5-7-13)9-21-10-12-2-1-3-14(8-12)16(18)19/h1-8H,9-10H2,(H2,17,20)(H,18,19)
InChIKeyVZCXEPMZUDSSTN-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.45
Rot. Bonds6

About 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid

3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid (PubChem CID 94804925) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
PubChem CID94804925
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
SMILESNC(=S)c1ccc(CSCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO2S2/c17-15(20)13-6-4-11(5-7-13)9-21-10-12-2-1-3-14(8-12)16(18)19/h1-8H,9-10H2,(H2,17,20)(H,18,19)
InChIKeyVZCXEPMZUDSSTN-UHFFFAOYSA-N
XLogP3.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82178648
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
CID 82177858
2-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82177758
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
2-[(4-carbamothioylphenyl)methylsulfanyl]-N-methylacetamide
CID 82178528
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
3-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-N-methylbenzamide
CID 110006839
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid (CID 94804925) is 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid is NC(=S)c1ccc(CSCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid?
The InChIKey is VZCXEPMZUDSSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c17-15(20)13-6-4-11(5-7-13)9-21-10-12-2-1-3-14(8-12)16(18)19/h1-8H,9-10H2,(H2,17,20)(H,18,19).
What are the key properties of 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid?
3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid has a molecular weight of 317.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 94804925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).