4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate

C25H31N2O2S- — CID 4547693

IUPAC4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(C)c(NC(=S)N(Cc2ccccc2C)CC2CCC(C(=O)[O-])CC2)c1
InChIInChI=1S/C25H32N2O2S/c1-17-8-9-19(3)23(14-17)26-25(30)27(16-22-7-5-4-6-18(22)2)15-20-10-12-21(13-11-20)24(28)29/h4-9,14,20-21H,10-13,15-16H2,1-3H3,(H,26,30)(H,28,29)/p-1
InChIKeyBUEFFIROKBMSPC-UHFFFAOYSA-M
MW423.60 g/mol
LogP4.37
Rot. Bonds6

About 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate

4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 4547693) has the molecular formula C25H31N2O2S- and a molecular weight of 423.60 g/mol. Its IUPAC name is 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID4547693
Molecular FormulaC25H31N2O2S-
Molecular Weight423.60 g/mol
Exact Mass423.21
IUPAC Name4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCc1ccc(C)c(NC(=S)N(Cc2ccccc2C)CC2CCC(C(=O)[O-])CC2)c1
InChIInChI=1S/C25H32N2O2S/c1-17-8-9-19(3)23(14-17)26-25(30)27(16-22-7-5-4-6-18(22)2)15-20-10-12-21(13-11-20)24(28)29/h4-9,14,20-21H,10-13,15-16H2,1-3H3,(H,26,30)(H,28,29)/p-1
InChIKeyBUEFFIROKBMSPC-UHFFFAOYSA-M
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-chloro-4-methylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4547692
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906
1-[(2-hydroxyphenyl)methyl]-3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 42996175
N-(2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78991426
4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967405
N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
sodium 4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146071514
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 113119482
2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(2,5-dimethylphenyl)acetamide
CID 113162936
1-(2,5-dimethylphenyl)-3-(2-ethylphenyl)urea
CID 17270131
N-ethyl-2-hydroxy-4-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 112817397

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (CID 4547693) is 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is Cc1ccc(C)c(NC(=S)N(Cc2ccccc2C)CC2CCC(C(=O)[O-])CC2)c1.
What is the InChIKey of 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is BUEFFIROKBMSPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32N2O2S/c1-17-8-9-19(3)23(14-17)26-25(30)27(16-22-7-5-4-6-18(22)2)15-20-10-12-21(13-11-20)24(28)29/h4-9,14,20-21H,10-13,15-16H2,1-3H3,(H,26,30)(H,28,29)/p-1.
What are the key properties of 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 423.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethylphenyl)carbamothioyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 4547693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).