1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine

C14H25NS2 — CID 103277104

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine
SMILESCC1=CC(C)CC(CNCC2CSCCS2)C1
InChIInChI=1S/C14H25NS2/c1-11-5-12(2)7-13(6-11)8-15-9-14-10-16-3-4-17-14/h5,11,13-15H,3-4,6-10H2,1-2H3
InChIKeyHFKZHKKKUCCBCH-UHFFFAOYSA-N
MW271.50 g/mol
LogP3.42
Rot. Bonds4

About 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine

1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine (PubChem CID 103277104) has the molecular formula C14H25NS2 and a molecular weight of 271.50 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine
PubChem CID103277104
Molecular FormulaC14H25NS2
Molecular Weight271.50 g/mol
Exact Mass271.14
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine
SMILESCC1=CC(C)CC(CNCC2CSCCS2)C1
InChIInChI=1S/C14H25NS2/c1-11-5-12(2)7-13(6-11)8-15-9-14-10-16-3-4-17-14/h5,11,13-15H,3-4,6-10H2,1-2H3
InChIKeyHFKZHKKKUCCBCH-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine with MolForge

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Launch Full Analysis

Related Compounds

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-methyl-1-(2-methyl-3-prop-1-en-2-ylsulfanylcyclohex-2-en-1-yl)methanamine
CID 132196064
3-(3,4-dihydro-2H-thiopyran-6-yl)piperidine
CID 141821076
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)piperidine
CID 145587761
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)-1,2,3,6-tetrahydropyridine
CID 145587805
spiro[7,7a-dihydro-1H-2-benzothiophene-3,4'-piperidine]
CID 145799170
N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine
CID 146635349
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfanylethanamine
CID 60663567

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine (CID 103277104) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine is CC1=CC(C)CC(CNCC2CSCCS2)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine?
The InChIKey is HFKZHKKKUCCBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS2/c1-11-5-12(2)7-13(6-11)8-15-9-14-10-16-3-4-17-14/h5,11,13-15H,3-4,6-10H2,1-2H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine?
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine has a molecular weight of 271.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(1,4-dithian-2-ylmethyl)methanamine is sourced from PubChem (CID 103277104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).