N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine

C14H25NS — CID 103277119

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine
SMILESCC1=CC(C)CC(CNC2CCSCC2)C1
InChIInChI=1S/C14H25NS/c1-11-7-12(2)9-13(8-11)10-15-14-3-5-16-6-4-14/h7,11,13-15H,3-6,8-10H2,1-2H3
InChIKeyFBJAPLIGKXERLM-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.46
Rot. Bonds3

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine (PubChem CID 103277119) 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-4-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine
PubChem CID103277119
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine
SMILESCC1=CC(C)CC(CNC2CCSCC2)C1
InChIInChI=1S/C14H25NS/c1-11-7-12(2)9-13(8-11)10-15-14-3-5-16-6-4-14/h7,11,13-15H,3-6,8-10H2,1-2H3
InChIKeyFBJAPLIGKXERLM-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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Launch Full Analysis

Related Compounds

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4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
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3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123469460
6-[(2,6-Dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
CID 123496182
N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
CID 123952870
(1S)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016251
(1R)-1-[(10R)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016252
(1R)-1-[(10S)-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl]-N-methylethanamine
CID 129016254
N-methyl-1-(2-methyl-3-prop-1-en-2-ylsulfanylcyclohex-2-en-1-yl)methanamine
CID 132196064
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine (CID 103277119) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine is CC1=CC(C)CC(CNC2CCSCC2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine?
The InChIKey is FBJAPLIGKXERLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-11-7-12(2)9-13(8-11)10-15-14-3-5-16-6-4-14/h7,11,13-15H,3-6,8-10H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]thian-4-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-4-amine is sourced from PubChem (CID 103277119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).