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

C16H10Cl4N2O4S — CID 50849892

IUPAC3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Cl)cc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C16H10Cl4N2O4S/c1-26-13-10(19)2-6(3-11(13)20)14(23)22-16(27)21-12-8(17)4-7(15(24)25)5-9(12)18/h2-5H,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyDAGBNDONUMNTMI-UHFFFAOYSA-N
MW468.15 g/mol
LogP5.13
Rot. Bonds4

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

3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 50849892) has the molecular formula C16H10Cl4N2O4S and a molecular weight of 468.15 g/mol. Its IUPAC name is 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID50849892
Molecular FormulaC16H10Cl4N2O4S
Molecular Weight468.15 g/mol
Exact Mass465.91
IUPAC Name3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Cl)cc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C16H10Cl4N2O4S/c1-26-13-10(19)2-6(3-11(13)20)14(23)22-16(27)21-12-8(17)4-7(15(24)25)5-9(12)18/h2-5H,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyDAGBNDONUMNTMI-UHFFFAOYSA-N
XLogP5.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.15
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28687195
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-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28687773
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
4-chloro-3-[(3,5-dichloro-4-methoxybenzoyl)amino]benzoic acid
CID 28673811
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 50849892) is 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1c(Cl)cc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)O)cc2Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is DAGBNDONUMNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N2O4S/c1-26-13-10(19)2-6(3-11(13)20)14(23)22-16(27)21-12-8(17)4-7(15(24)25)5-9(12)18/h2-5H,1H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 468.15 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 50849892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).