1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C17H26N2OS — CID 2803096

IUPAC1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOc1cccc(NC(=S)NC2CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C17H26N2OS/c1-12-8-14(11-17(2,3)10-12)19-16(21)18-13-6-5-7-15(9-13)20-4/h5-7,9,12,14H,8,10-11H2,1-4H3,(H2,18,19,21)
InChIKeyHEEYGXFJGHYMPM-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.20
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 2803096) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID2803096
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOc1cccc(NC(=S)NC2CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C17H26N2OS/c1-12-8-14(11-17(2,3)10-12)19-16(21)18-13-6-5-7-15(9-13)20-4/h5-7,9,12,14H,8,10-11H2,1-4H3,(H2,18,19,21)
InChIKeyHEEYGXFJGHYMPM-UHFFFAOYSA-N
XLogP4.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 2803096) is 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is COc1cccc(NC(=S)NC2CC(C)CC(C)(C)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is HEEYGXFJGHYMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-12-8-14(11-17(2,3)10-12)19-16(21)18-13-6-5-7-15(9-13)20-4/h5-7,9,12,14H,8,10-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 306.48 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 2803096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).