N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine

C13H23NS — CID 79949061

IUPACN-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NC1CC=CCC1
InChIInChI=1S/C13H23NS/c1-13(2)8-9-15-10-12(13)14-11-6-4-3-5-7-11/h3-4,11-12,14H,5-10H2,1-2H3
InChIKeyGJCOPRSEQQFDHB-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.22
Rot. Bonds2

About N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine

N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine (PubChem CID 79949061) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine
PubChem CID79949061
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NC1CC=CCC1
InChIInChI=1S/C13H23NS/c1-13(2)8-9-15-10-12(13)14-11-6-4-3-5-7-11/h3-4,11-12,14H,5-10H2,1-2H3
InChIKeyGJCOPRSEQQFDHB-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine 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 N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine?
The IUPAC name of N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine (CID 79949061) is N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine?
The canonical SMILES for N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine is CC1(C)CCSCC1NC1CC=CCC1.
What is the InChIKey of N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine?
The InChIKey is GJCOPRSEQQFDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-13(2)8-9-15-10-12(13)14-11-6-4-3-5-7-11/h3-4,11-12,14H,5-10H2,1-2H3.
What are the key properties of N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine?
N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine has a molecular weight of 225.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-3-en-1-yl-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).