2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid

C16H15N3O3S — CID 13337623

IUPAC2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid
SMILESCN(C(=S)NNC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15N3O3S/c1-19(11-7-3-2-4-8-11)16(23)18-17-14(20)12-9-5-6-10-13(12)15(21)22/h2-10H,1H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyRNOVANPYOMMSRV-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.04
Rot. Bonds3

About 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid

2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid (PubChem CID 13337623) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid
PubChem CID13337623
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid
SMILESCN(C(=S)NNC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H15N3O3S/c1-19(11-7-3-2-4-8-11)16(23)18-17-14(20)12-9-5-6-10-13(12)15(21)22/h2-10H,1H3,(H,17,20)(H,18,23)(H,21,22)
InChIKeyRNOVANPYOMMSRV-UHFFFAOYSA-N
XLogP2.04
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid (CID 13337623) is 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid is CN(C(=S)NNC(=O)c1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid?
The InChIKey is RNOVANPYOMMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-19(11-7-3-2-4-8-11)16(23)18-17-14(20)12-9-5-6-10-13(12)15(21)22/h2-10H,1H3,(H,17,20)(H,18,23)(H,21,22).
What are the key properties of 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid?
2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(phenyl)carbamothioyl]amino]carbamoyl]benzoic acid is sourced from PubChem (CID 13337623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).