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

C24H29ClN2O2S — CID 4547692

IUPAC4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=S)N(Cc2ccccc2C)CC2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C24H29ClN2O2S/c1-16-5-3-4-6-20(16)15-27(14-18-8-10-19(11-9-18)23(28)29)24(30)26-21-12-7-17(2)22(25)13-21/h3-7,12-13,18-19H,8-11,14-15H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyPDOUFONUZSSBRS-UHFFFAOYSA-N
MW445.03 g/mol
LogP6.05
Rot. Bonds6

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

4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4547692) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID4547692
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC Name4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=S)N(Cc2ccccc2C)CC2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C24H29ClN2O2S/c1-16-5-3-4-6-20(16)15-27(14-18-8-10-19(11-9-18)23(28)29)24(30)26-21-12-7-17(2)22(25)13-21/h3-7,12-13,18-19H,8-11,14-15H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyPDOUFONUZSSBRS-UHFFFAOYSA-N
XLogP6.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 47510909
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8964028
3-(3-chloro-4-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
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N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoic acid
CID 60748562
3-(3-chloro-4-methylphenyl)-1-cyclohexyl-1-ethylthiourea
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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 4547692) is 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=S)N(Cc2ccccc2C)CC2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PDOUFONUZSSBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2S/c1-16-5-3-4-6-20(16)15-27(14-18-8-10-19(11-9-18)23(28)29)24(30)26-21-12-7-17(2)22(25)13-21/h3-7,12-13,18-19H,8-11,14-15H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 445.03 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4547692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).