4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid

C17H16N2O3S — CID 802189

IUPAC4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-11-7-8-13(16(21)22)10-14(11)18-17(23)19-15(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyACOJWHOVVIEHEP-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.75
Rot. Bonds4

About 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid

4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid (PubChem CID 802189) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
PubChem CID802189
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-11-7-8-13(16(21)22)10-14(11)18-17(23)19-15(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyACOJWHOVVIEHEP-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid (CID 802189) is 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
The InChIKey is ACOJWHOVVIEHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-7-8-13(16(21)22)10-14(11)18-17(23)19-15(20)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 802189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).