N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine

C14H25NS — CID 103277118

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine
SMILESCC1=CC(C)CC(CNC2CCCSC2)C1
InChIInChI=1S/C14H25NS/c1-11-6-12(2)8-13(7-11)9-15-14-4-3-5-16-10-14/h6,11,13-15H,3-5,7-10H2,1-2H3
InChIKeyWZIKPZURRHOXLU-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.46
Rot. Bonds3

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine (PubChem CID 103277118) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine
PubChem CID103277118
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine
SMILESCC1=CC(C)CC(CNC2CCCSC2)C1
InChIInChI=1S/C14H25NS/c1-11-6-12(2)8-13(7-11)9-15-14-4-3-5-16-10-14/h6,11,13-15H,3-5,7-10H2,1-2H3
InChIKeyWZIKPZURRHOXLU-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine (CID 103277118) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine is CC1=CC(C)CC(CNC2CCCSC2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine?
The InChIKey is WZIKPZURRHOXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-11-6-12(2)8-13(7-11)9-15-14-4-3-5-16-10-14/h6,11,13-15H,3-5,7-10H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine has a molecular weight of 239.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-3-amine is sourced from PubChem (CID 103277118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).