3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid

C17H15ClN2O3S2 — CID 1329021

IUPAC3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O
InChIInChI=1S/C17H15ClN2O3S2/c1-10-13(16(22)23)3-2-4-14(10)19-17(24)20-15(21)9-25-12-7-5-11(18)6-8-12/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeyZGEIAIWDKPNLBW-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.95
Rot. Bonds5

About 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid

3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid (PubChem CID 1329021) has the molecular formula C17H15ClN2O3S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid
PubChem CID1329021
Molecular FormulaC17H15ClN2O3S2
Molecular Weight394.91 g/mol
Exact Mass394.02
IUPAC Name3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O
InChIInChI=1S/C17H15ClN2O3S2/c1-10-13(16(22)23)3-2-4-14(10)19-17(24)20-15(21)9-25-12-7-5-11(18)6-8-12/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,24)
InChIKeyZGEIAIWDKPNLBW-UHFFFAOYSA-N
XLogP3.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-({[(2,4-Dichlorobenzyl)thio]acetyl}amino)-2-methylbenzoic acid
CID 2204187
4-[(4-Chlorophenyl)thio]-3-(propionylamino)benzoic acid
CID 4166432
2-Methyl-3-{[(phenylacetyl)carbamothioyl]amino}benzoic acid
CID 803565
3-({[(3-Chloro-1-benzothiophen-2-yl)carbonyl]carbamothioyl}amino)-2-methylbenzoic acid
CID 1314327
Methyl 3-({3-[(4-chlorophenyl)thio]propanoyl}amino)-2-methylbenzoate
CID 2205425
3-({[(2-Chlorophenyl)carbonyl]carbamothioyl}amino)benzoic acid
CID 801107
3-[(3-Chlorobenzoyl)carbamothioylamino]benzoic acid
CID 801367
3-({[(4-Chlorophenyl)carbonyl]carbamothioyl}amino)benzoic acid
CID 802819
3-[(4-Chlorobenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 802281
3-({[(2-Methylphenyl)carbonyl]carbamothioyl}amino)benzoic acid
CID 802890
3-[(2-Chlorobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 803067
3-({[(4-Chlorophenyl)carbonyl]carbamothioyl}amino)-2-methylbenzoic acid
CID 803213

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid (CID 1329021) is 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid is Cc1c(NC(=S)NC(=O)CSc2ccc(Cl)cc2)cccc1C(=O)O.
What is the InChIKey of 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is ZGEIAIWDKPNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S2/c1-10-13(16(22)23)3-2-4-14(10)19-17(24)20-15(21)9-25-12-7-5-11(18)6-8-12/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid?
3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 394.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 1329021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).