2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid

C15H10ClN3O5S — CID 4504567

IUPAC2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H10ClN3O5S/c16-11-6-5-8(19(23)24)7-10(11)13(20)18-15(25)17-12-4-2-1-3-9(12)14(21)22/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyIYCJRGVYGLNBKE-UHFFFAOYSA-N
MW379.78 g/mol
LogP3.07
Rot. Bonds4

About 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid

2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4504567) has the molecular formula C15H10ClN3O5S and a molecular weight of 379.78 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID4504567
Molecular FormulaC15H10ClN3O5S
Molecular Weight379.78 g/mol
Exact Mass379.00
IUPAC Name2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1ccccc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H10ClN3O5S/c16-11-6-5-8(19(23)24)7-10(11)13(20)18-15(25)17-12-4-2-1-3-9(12)14(21)22/h1-7H,(H,21,22)(H2,17,18,20,25)
InChIKeyIYCJRGVYGLNBKE-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

2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290456
2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
CID 58190030
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133623

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 4504567) is 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1ccccc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is IYCJRGVYGLNBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O5S/c16-11-6-5-8(19(23)24)7-10(11)13(20)18-15(25)17-12-4-2-1-3-9(12)14(21)22/h1-7H,(H,21,22)(H2,17,18,20,25).
What are the key properties of 2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
2-[(2-chloro-5-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-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4504567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).