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

C17H16N2O3S — CID 803565

IUPAC2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C17H16N2O3S/c1-11-13(16(21)22)8-5-9-14(11)18-17(23)19-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyZKNITGHNFNFMLL-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.75
Rot. Bonds4

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

2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid (PubChem CID 803565) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
PubChem CID803565
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid
SMILESCc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O
InChIInChI=1S/C17H16N2O3S/c1-11-13(16(21)22)8-5-9-14(11)18-17(23)19-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,20,23)
InChIKeyZKNITGHNFNFMLL-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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Related Compounds

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CID 6821
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
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CID 98770
N-(3,4-Xylyl)phthalamic acid
CID 295107
3-{[(4-Methylphenyl)carbamoyl]amino}benzoic acid
CID 4061431
2-{[3-(2-Toluidinocarbonyl)anilino]carbonyl}benzoic acid
CID 1070509
2-({3-[(2-Methylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 2194279
Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
2-((Aminothioxomethyl)amino)benzoic acid
CID 3003572
3-(Acetylamino)-2-methylbenzoic acid
CID 25239377
3-((Aminocarbonyl)Amino)Benzoic Acid
CID 295979
1-(3-Carboxyphenyl)-2-thiourea
CID 820575

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid (CID 803565) is 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid is Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
The InChIKey is ZKNITGHNFNFMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-13(16(21)22)8-5-9-14(11)18-17(23)19-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,21,22)(H2,18,19,20,23).
What are the key properties of 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid?
2-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 2-methyl-3-[(2-phenylacetyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 803565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).