3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid

C15H9Cl3N2O3S — CID 50849927

IUPAC3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C15H9Cl3N2O3S/c16-9-3-1-7(2-4-9)13(21)20-15(24)19-12-10(17)5-8(14(22)23)6-11(12)18/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyJPOFTPJBDIWHRX-UHFFFAOYSA-N
MW403.67 g/mol
LogP4.47
Rot. Bonds3

About 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid

3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 50849927) has the molecular formula C15H9Cl3N2O3S and a molecular weight of 403.67 g/mol. Its IUPAC name is 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
PubChem CID50849927
Molecular FormulaC15H9Cl3N2O3S
Molecular Weight403.67 g/mol
Exact Mass401.94
IUPAC Name3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C15H9Cl3N2O3S/c16-9-3-1-7(2-4-9)13(21)20-15(24)19-12-10(17)5-8(14(22)23)6-11(12)18/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyJPOFTPJBDIWHRX-UHFFFAOYSA-N
XLogP4.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 54.47
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

4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
3,5-dichloro-4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 50849870
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50849978
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid (CID 50849927) is 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid is O=C(O)c1cc(Cl)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is JPOFTPJBDIWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3S/c16-9-3-1-7(2-4-9)13(21)20-15(24)19-12-10(17)5-8(14(22)23)6-11(12)18/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 403.67 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 50849927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).