1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea

C17H26N2S — CID 19650520

IUPAC1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NC2CCCCCCC2)c1
InChIInChI=1S/C17H26N2S/c1-13-10-11-14(2)16(12-13)19-17(20)18-15-8-6-4-3-5-7-9-15/h10-12,15H,3-9H2,1-2H3,(H2,18,19,20)
InChIKeyWKGXFWOAAHINLK-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.70
Rot. Bonds2

About 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea

1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea (PubChem CID 19650520) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
PubChem CID19650520
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NC2CCCCCCC2)c1
InChIInChI=1S/C17H26N2S/c1-13-10-11-14(2)16(12-13)19-17(20)18-15-8-6-4-3-5-7-9-15/h10-12,15H,3-9H2,1-2H3,(H2,18,19,20)
InChIKeyWKGXFWOAAHINLK-UHFFFAOYSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.70
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-cyclohexyl-3-(2-hydroxy-4-methylphenyl)thiourea
CID 24614846
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172
1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077031
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea (CID 19650520) is 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NC2CCCCCCC2)c1.
What is the InChIKey of 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is WKGXFWOAAHINLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-13-10-11-14(2)16(12-13)19-17(20)18-15-8-6-4-3-5-7-9-15/h10-12,15H,3-9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea?
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 290.48 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 19650520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).