1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea

C17H26N2S — CID 100764876

IUPAC1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
SMILESCc1ccc(NC(=S)NC2(C(C)C)CCCC2)c(C)c1
InChIInChI=1S/C17H26N2S/c1-12(2)17(9-5-6-10-17)19-16(20)18-15-8-7-13(3)11-14(15)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,18,19,20)
InChIKeyRMMOFHFILRKAFL-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.56
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea

1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea (PubChem CID 100764876) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
PubChem CID100764876
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
SMILESCc1ccc(NC(=S)NC2(C(C)C)CCCC2)c(C)c1
InChIInChI=1S/C17H26N2S/c1-12(2)17(9-5-6-10-17)19-16(20)18-15-8-7-13(3)11-14(15)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,18,19,20)
InChIKeyRMMOFHFILRKAFL-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.56
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-(3-methylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100764659
1-(2,4-dimethylphenyl)-3-[1-(2-phenylethyl)cyclopentyl]thiourea
CID 100764895
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
CID 102700047
1-(2,4-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724977
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 19651465
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
1-N'-(2,4-dimethylphenyl)-1-N-(2-methylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971263

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea (CID 100764876) is 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea is Cc1ccc(NC(=S)NC2(C(C)C)CCCC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea?
The InChIKey is RMMOFHFILRKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-12(2)17(9-5-6-10-17)19-16(20)18-15-8-7-13(3)11-14(15)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea?
1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea has a molecular weight of 290.48 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea is sourced from PubChem (CID 100764876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).