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

C15H27NS — CID 103277102

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine
SMILESCC1=CC(C)CC(CNCC2CCSCC2)C1
InChIInChI=1S/C15H27NS/c1-12-7-13(2)9-15(8-12)11-16-10-14-3-5-17-6-4-14/h7,12,14-16H,3-6,8-11H2,1-2H3
InChIKeyYRRYYZIPPHBQAP-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.71
Rot. Bonds4

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 103277102) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine
PubChem CID103277102
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine
SMILESCC1=CC(C)CC(CNCC2CCSCC2)C1
InChIInChI=1S/C15H27NS/c1-12-7-13(2)9-15(8-12)11-16-10-14-3-5-17-6-4-14/h7,12,14-16H,3-6,8-11H2,1-2H3
InChIKeyYRRYYZIPPHBQAP-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Dimethylhept-5-en-1-yl)-1,3-thiazolidine
CID 3058776
Methylthio-octahydroisoquinoline
CID 129817782
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427251
3-(1-Cyclohexa-2,4-dien-1-ylsulfanylethyl)piperidine
CID 91246908
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
6-[(2,6-Dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
CID 123496182
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
3,4-Dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
N-methyl-1-[2-methyl-3-(3-methylbut-2-en-2-ylsulfanyl)cyclohex-2-en-1-yl]methanamine
CID 129016027
(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

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine (CID 103277102) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine is CC1=CC(C)CC(CNCC2CCSCC2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is YRRYYZIPPHBQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-12-7-13(2)9-15(8-12)11-16-10-14-3-5-17-6-4-14/h7,12,14-16H,3-6,8-11H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 253.45 g/mol, XLogP of 3.71, 4 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]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 103277102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).