2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H10ClN3O5S — CID 2297065

IUPAC2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10ClN3O5S/c16-11-7-8(5-6-9(11)14(21)22)17-15(25)18-13(20)10-3-1-2-4-12(10)19(23)24/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyHYOUNLGVEAWYQJ-UHFFFAOYSA-N
MW379.78 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid

2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 2297065) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID2297065
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10ClN3O5S/c16-11-7-8(5-6-9(11)14(21)22)17-15(25)18-13(20)10-3-1-2-4-12(10)19(23)24/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyHYOUNLGVEAWYQJ-UHFFFAOYSA-N
XLogP3.07
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 53.07
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

N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1342144
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 883119
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 2297065) is 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is HYOUNLGVEAWYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c16-11-7-8(5-6-9(11)14(21)22)17-15(25)18-13(20)10-3-1-2-4-12(10)19(23)24/h1-7H,(H,21,22)(H2,17,18,20,25).
What are the key properties of 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid?
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 379.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 2297065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).