1-cyclododecyl-3-(2-methylphenyl)thiourea

C20H32N2S — CID 19652468

IUPAC1-cyclododecyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H32N2S/c1-17-13-11-12-16-19(17)22-20(23)21-18-14-9-7-5-3-2-4-6-8-10-15-18/h11-13,16,18H,2-10,14-15H2,1H3,(H2,21,22,23)
InChIKeyOUEQIBDCVMCJCX-UHFFFAOYSA-N
MW332.56 g/mol
LogP5.95
Rot. Bonds2

About 1-cyclododecyl-3-(2-methylphenyl)thiourea

1-cyclododecyl-3-(2-methylphenyl)thiourea (PubChem CID 19652468) has the molecular formula C20H32N2S and a molecular weight of 332.56 g/mol. Its IUPAC name is 1-cyclododecyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclododecyl-3-(2-methylphenyl)thiourea
PubChem CID19652468
Molecular FormulaC20H32N2S
Molecular Weight332.56 g/mol
Exact Mass332.23
IUPAC Name1-cyclododecyl-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H32N2S/c1-17-13-11-12-16-19(17)22-20(23)21-18-14-9-7-5-3-2-4-6-8-10-15-18/h11-13,16,18H,2-10,14-15H2,1H3,(H2,21,22,23)
InChIKeyOUEQIBDCVMCJCX-UHFFFAOYSA-N
XLogP5.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
N-cyclopentyl-N'-(2-methylphenyl)oxamide
CID 2290931
N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579
N-[(2-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797213
3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
CID 91687016
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-N-cyclohexyl-4-N-(2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146141
1-cyclohexyl-3-(2-fluoro-6-methylphenyl)thiourea
CID 116510369

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-cyclododecyl-3-(2-methylphenyl)thiourea (CID 19652468) is 1-cyclododecyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-cyclododecyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-cyclododecyl-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-3-(2-methylphenyl)thiourea?
The InChIKey is OUEQIBDCVMCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2S/c1-17-13-11-12-16-19(17)22-20(23)21-18-14-9-7-5-3-2-4-6-8-10-15-18/h11-13,16,18H,2-10,14-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-cyclododecyl-3-(2-methylphenyl)thiourea?
1-cyclododecyl-3-(2-methylphenyl)thiourea has a molecular weight of 332.56 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 19652468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).