3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid

C15H16Cl2N2O3S — CID 91688308

IUPAC3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O3S/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/h6-8H,1-5H2,(H,21,22)(H2,18,19,20,23)
InChIKeyULSRTYKMPSYVFN-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.08
Rot. Bonds3

About 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid

3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid (PubChem CID 91688308) has the molecular formula C15H16Cl2N2O3S and a molecular weight of 375.28 g/mol. Its IUPAC name is 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
PubChem CID91688308
Molecular FormulaC15H16Cl2N2O3S
Molecular Weight375.28 g/mol
Exact Mass374.03
IUPAC Name3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=S)NC(=O)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C15H16Cl2N2O3S/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/h6-8H,1-5H2,(H,21,22)(H2,18,19,20,23)
InChIKeyULSRTYKMPSYVFN-UHFFFAOYSA-N
XLogP4.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.08
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-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
3,5-dichloro-4-(cyclohex-3-ene-1-carbonylamino)benzoic acid
CID 82830546
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
CID 82830554
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 82830786
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687917
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide
CID 5220233

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid (CID 91688308) is 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid is O=C(O)c1cc(Cl)c(NC(=S)NC(=O)C2CCCCC2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid?
The InChIKey is ULSRTYKMPSYVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3S/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/h6-8H,1-5H2,(H,21,22)(H2,18,19,20,23).
What are the key properties of 3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid?
3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid has a molecular weight of 375.28 g/mol, XLogP of 4.08, 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-(cyclohexanecarbonylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 91688308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).