1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C20H32N2S — CID 2803579

IUPAC1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NC2CC3CC2C2C=CCC32)CC(C)(C)C1
InChIInChI=1S/C20H32N2S/c1-12-7-14(11-20(2,3)10-12)21-19(23)22-18-9-13-8-17(18)16-6-4-5-15(13)16/h4,6,12-18H,5,7-11H2,1-3H3,(H2,21,22,23)
InChIKeyDZRCPDNBURVKIV-UHFFFAOYSA-N
MW332.56 g/mol
LogP4.27
Rot. Bonds2

About 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 2803579) has the molecular formula C20H32N2S and a molecular weight of 332.56 g/mol. Its IUPAC name is 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID2803579
Molecular FormulaC20H32N2S
Molecular Weight332.56 g/mol
Exact Mass332.23
IUPAC Name1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NC2CC3CC2C2C=CCC32)CC(C)(C)C1
InChIInChI=1S/C20H32N2S/c1-12-7-14(11-20(2,3)10-12)21-19(23)22-18-9-13-8-17(18)16-6-4-5-15(13)16/h4,6,12-18H,5,7-11H2,1-3H3,(H2,21,22,23)
InChIKeyDZRCPDNBURVKIV-UHFFFAOYSA-N
XLogP4.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.56
LogP ≤ 54.27
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-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 2803579) is 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is CC1CC(NC(=S)NC2CC3CC2C2C=CCC32)CC(C)(C)C1.
What is the InChIKey of 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is DZRCPDNBURVKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2S/c1-12-7-14(11-20(2,3)10-12)21-19(23)22-18-9-13-8-17(18)16-6-4-5-15(13)16/h4,6,12-18H,5,7-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 332.56 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tricyclo[5.2.1.02,6]dec-4-enyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 2803579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).