1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C17H28N2S — CID 2809378

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NC2CC3C=CC2C3)CC(C)(C)C1
InChIInChI=1S/C17H28N2S/c1-11-6-14(10-17(2,3)9-11)18-16(20)19-15-8-12-4-5-13(15)7-12/h4-5,11-15H,6-10H2,1-3H3,(H2,18,19,20)
InChIKeyQYTZDQJSDAFAGU-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.63
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 2809378) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID2809378
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NC2CC3C=CC2C3)CC(C)(C)C1
InChIInChI=1S/C17H28N2S/c1-11-6-14(10-17(2,3)9-11)18-16(20)19-15-8-12-4-5-13(15)7-12/h4-5,11-15H,6-10H2,1-3H3,(H2,18,19,20)
InChIKeyQYTZDQJSDAFAGU-UHFFFAOYSA-N
XLogP3.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 2809378) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is CC1CC(NC(=S)NC2CC3C=CC2C3)CC(C)(C)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is QYTZDQJSDAFAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-11-6-14(10-17(2,3)9-11)18-16(20)19-15-8-12-4-5-13(15)7-12/h4-5,11-15H,6-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 292.49 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 2809378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).