4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol

C14H25NS — CID 166930977

IUPAC4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol
SMILESCC1(S)CCC(NC2C=CCCCC2)CC1
InChIInChI=1S/C14H25NS/c1-14(16)10-8-13(9-11-14)15-12-6-4-2-3-5-7-12/h4,6,12-13,15-16H,2-3,5,7-11H2,1H3
InChIKeyRHCSTAAWHJTFDX-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.71
Rot. Bonds2

About 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol

4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol (PubChem CID 166930977) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol.

Molecular Properties

Compound Name4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol
PubChem CID166930977
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol
SMILESCC1(S)CCC(NC2C=CCCCC2)CC1
InChIInChI=1S/C14H25NS/c1-14(16)10-8-13(9-11-14)15-12-6-4-2-3-5-7-12/h4,6,12-13,15-16H,2-3,5,7-11H2,1H3
InChIKeyRHCSTAAWHJTFDX-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol?
The IUPAC name of 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol (CID 166930977) is 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol.
What is the SMILES notation for 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol?
The canonical SMILES for 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol is CC1(S)CCC(NC2C=CCCCC2)CC1.
What is the InChIKey of 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol?
The InChIKey is RHCSTAAWHJTFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-14(16)10-8-13(9-11-14)15-12-6-4-2-3-5-7-12/h4,6,12-13,15-16H,2-3,5,7-11H2,1H3.
What are the key properties of 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol?
4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol has a molecular weight of 239.43 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohept-2-en-1-ylamino)-1-methylcyclohexane-1-thiol is sourced from PubChem (CID 166930977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).