4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid

C16H12ClN3O5S — CID 4506643

IUPAC4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O5S/c1-8-6-9(3-5-13(8)20(24)25)14(21)19-16(26)18-12-7-10(15(22)23)2-4-11(12)17/h2-7H,1H3,(H,22,23)(H2,18,19,21,26)
InChIKeyIUPBAPSDYGMHDN-UHFFFAOYSA-N
MW393.81 g/mol
LogP3.38
Rot. Bonds4

About 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid

4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4506643) has the molecular formula C16H12ClN3O5S and a molecular weight of 393.81 g/mol. Its IUPAC name is 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4506643
Molecular FormulaC16H12ClN3O5S
Molecular Weight393.81 g/mol
Exact Mass393.02
IUPAC Name4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESCc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O5S/c1-8-6-9(3-5-13(8)20(24)25)14(21)19-16(26)18-12-7-10(15(22)23)2-4-11(12)17/h2-7H,1H3,(H,22,23)(H2,18,19,21,26)
InChIKeyIUPBAPSDYGMHDN-UHFFFAOYSA-N
XLogP3.38
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 4506643) is 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid is Cc1cc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is IUPBAPSDYGMHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5S/c1-8-6-9(3-5-13(8)20(24)25)14(21)19-16(26)18-12-7-10(15(22)23)2-4-11(12)17/h2-7H,1H3,(H,22,23)(H2,18,19,21,26).
What are the key properties of 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid?
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 393.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4506643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).