4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid

C15H10Cl2N2O3S — CID 50850018

IUPAC4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O3S/c16-10-6-9(14(21)22)7-11(17)12(10)18-15(23)19-13(20)8-4-2-1-3-5-8/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyZCVAVILBWFPKCT-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.82
Rot. Bonds3

About 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid

4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid (PubChem CID 50850018) has the molecular formula C15H10Cl2N2O3S and a molecular weight of 369.23 g/mol. Its IUPAC name is 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
PubChem CID50850018
Molecular FormulaC15H10Cl2N2O3S
Molecular Weight369.23 g/mol
Exact Mass367.98
IUPAC Name4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O3S/c16-10-6-9(14(21)22)7-11(17)12(10)18-15(23)19-13(20)8-4-2-1-3-5-8/h1-7H,(H,21,22)(H2,18,19,20,23)
InChIKeyZCVAVILBWFPKCT-UHFFFAOYSA-N
XLogP3.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 50849870
4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50849978
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
CID 3284584
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170

Frequently Asked Questions

What is the IUPAC name of 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid?
The IUPAC name of 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid (CID 50850018) is 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid?
The InChIKey is ZCVAVILBWFPKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O3S/c16-10-6-9(14(21)22)7-11(17)12(10)18-15(23)19-13(20)8-4-2-1-3-5-8/h1-7H,(H,21,22)(H2,18,19,20,23).
What are the key properties of 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid?
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid has a molecular weight of 369.23 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid is sourced from PubChem (CID 50850018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).