2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid

C16H15N3O3S — CID 730744

IUPAC2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H15N3O3S/c1-10-6-8-11(9-7-10)17-16(23)19-18-14(20)12-4-2-3-5-13(12)15(21)22/h2-9H,1H3,(H,18,20)(H,21,22)(H2,17,19,23)
InChIKeyFTZCHQOORQBJBL-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.32
Rot. Bonds3

About 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid

2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid (PubChem CID 730744) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
PubChem CID730744
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
SMILESCc1ccc(NC(=S)NNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H15N3O3S/c1-10-6-8-11(9-7-10)17-16(23)19-18-14(20)12-4-2-3-5-13(12)15(21)22/h2-9H,1H3,(H,18,20)(H,21,22)(H2,17,19,23)
InChIKeyFTZCHQOORQBJBL-UHFFFAOYSA-N
XLogP2.32
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.32
H-Bond Donors ≤ 54
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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Related Compounds

1-(4-methylphenyl)-3-[[2-(2-phenoxyethoxy)benzoyl]amino]thiourea
CID 8619023
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
phthalic acid;toluene
CID 174855044
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-(4-methylphenyl)-3-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiourea
CID 985458
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-(4-ethylphenyl)-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
CID 7988164
1-(3-chloro-4-methylphenyl)-3-[(2-fluorobenzoyl)amino]thiourea
CID 8625148
1-[(2-acetylpyridine-3-carbonyl)amino]-3-phenylthiourea
CID 88646511
1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylthiourea
CID 842923

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid (CID 730744) is 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid is Cc1ccc(NC(=S)NNC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid?
The InChIKey is FTZCHQOORQBJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-6-8-11(9-7-10)17-16(23)19-18-14(20)12-4-2-3-5-13(12)15(21)22/h2-9H,1H3,(H,18,20)(H,21,22)(H2,17,19,23).
What are the key properties of 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid?
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid is sourced from PubChem (CID 730744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).