4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H30ClNO3S — CID 58409612

IUPAC4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Cc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C25H30ClNO3S/c1-17-3-4-20(13-23(17)26)14-24(31)27(16-19-7-11-22(30-2)12-8-19)15-18-5-9-21(10-6-18)25(28)29/h3-4,7-8,11-13,18,21H,5-6,9-10,14-16H2,1-2H3,(H,28,29)
InChIKeyRKUGKRYRICWZCJ-UHFFFAOYSA-N
MW460.04 g/mol
LogP5.92
Rot. Bonds8

About 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58409612) has the molecular formula C25H30ClNO3S and a molecular weight of 460.04 g/mol. Its IUPAC name is 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58409612
Molecular FormulaC25H30ClNO3S
Molecular Weight460.04 g/mol
Exact Mass459.16
IUPAC Name4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Cc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C25H30ClNO3S/c1-17-3-4-20(13-23(17)26)14-24(31)27(16-19-7-11-22(30-2)12-8-19)15-18-5-9-21(10-6-18)25(28)29/h3-4,7-8,11-13,18,21H,5-6,9-10,14-16H2,1-2H3,(H,28,29)
InChIKeyRKUGKRYRICWZCJ-UHFFFAOYSA-N
XLogP5.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4547692
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclopropanecarboxamide
CID 43813618
N-benzyl-N-(cyclopropylmethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3346658
acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane
CID 143474270
N-(cyclopropylmethyl)-2-(3,4-dichlorophenyl)-N-propylacetamide
CID 78786076
N-benzyl-N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 3215107
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020500
trans-(1S,3S)-3-hydroxy-N-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 91789090
5-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 62299610
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
N-benzyl-N-[(2-chloro-8-methylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 1457686

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58409612) is 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Cc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RKUGKRYRICWZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3S/c1-17-3-4-20(13-23(17)26)14-24(31)27(16-19-7-11-22(30-2)12-8-19)15-18-5-9-21(10-6-18)25(28)29/h3-4,7-8,11-13,18,21H,5-6,9-10,14-16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 460.04 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58409612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).