3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid

C15H8Cl2N4O7S — CID 3290462

IUPAC3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H8Cl2N4O7S/c16-7-3-10(14(23)24)12(11(17)4-7)18-15(29)19-13(22)6-1-8(20(25)26)5-9(2-6)21(27)28/h1-5H,(H,23,24)(H2,18,19,22,29)
InChIKeyFHAVBVVEIRFEMB-UHFFFAOYSA-N
MW459.22 g/mol
LogP3.63
Rot. Bonds5

About 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid

3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3290462) has the molecular formula C15H8Cl2N4O7S and a molecular weight of 459.22 g/mol. Its IUPAC name is 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3290462
Molecular FormulaC15H8Cl2N4O7S
Molecular Weight459.22 g/mol
Exact Mass457.95
IUPAC Name3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H8Cl2N4O7S/c16-7-3-10(14(23)24)12(11(17)4-7)18-15(29)19-13(22)6-1-8(20(25)26)5-9(2-6)21(27)28/h1-5H,(H,23,24)(H2,18,19,22,29)
InChIKeyFHAVBVVEIRFEMB-UHFFFAOYSA-N
XLogP3.63
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290456
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
3,5-dinitro-N-(2,4,6-trichlorophenyl)benzamide
CID 3457149
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3286533
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid (CID 3290462) is 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is FHAVBVVEIRFEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4O7S/c16-7-3-10(14(23)24)12(11(17)4-7)18-15(29)19-13(22)6-1-8(20(25)26)5-9(2-6)21(27)28/h1-5H,(H,23,24)(H2,18,19,22,29).
What are the key properties of 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 459.22 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3290462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).