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

C15H8Cl3N3O5S — CID 3290456

IUPAC3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H8Cl3N3O5S/c16-6-3-9(14(23)24)12(11(18)4-6)19-15(27)20-13(22)8-5-7(21(25)26)1-2-10(8)17/h1-5H,(H,23,24)(H2,19,20,22,27)
InChIKeyQSTXNDYVUPCLCS-UHFFFAOYSA-N
MW448.67 g/mol
LogP4.38
Rot. Bonds4

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

3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3290456) has the molecular formula C15H8Cl3N3O5S and a molecular weight of 448.67 g/mol. Its IUPAC name is 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3290456
Molecular FormulaC15H8Cl3N3O5S
Molecular Weight448.67 g/mol
Exact Mass446.93
IUPAC Name3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H8Cl3N3O5S/c16-6-3-9(14(23)24)12(11(18)4-6)19-15(27)20-13(22)8-5-7(21(25)26)1-2-10(8)17/h1-5H,(H,23,24)(H2,19,20,22,27)
InChIKeyQSTXNDYVUPCLCS-UHFFFAOYSA-N
XLogP4.38
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 54.38
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

3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
4-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4505821
3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3286533
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
CID 161054765
CID 161054765
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid (CID 3290456) is 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is QSTXNDYVUPCLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3N3O5S/c16-6-3-9(14(23)24)12(11(18)4-6)19-15(27)20-13(22)8-5-7(21(25)26)1-2-10(8)17/h1-5H,(H,23,24)(H2,19,20,22,27).
What are the key properties of 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 448.67 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3290456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).