5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine

C12H25NS — CID 105163897

IUPAC5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine
SMILESC=C(CC)CC(CCSC)NCCC
InChIInChI=1S/C12H25NS/c1-5-8-13-12(7-9-14-4)10-11(3)6-2/h12-13H,3,5-10H2,1-2,4H3
InChIKeyMLQSSULIXWRGFK-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds9

About 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine

5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine (PubChem CID 105163897) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine.

Molecular Properties

Compound Name5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine
PubChem CID105163897
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine
SMILESC=C(CC)CC(CCSC)NCCC
InChIInChI=1S/C12H25NS/c1-5-8-13-12(7-9-14-4)10-11(3)6-2/h12-13H,3,5-10H2,1-2,4H3
InChIKeyMLQSSULIXWRGFK-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
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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Related Compounds

1-ethoxy-6-methylidene-N-propyloctan-4-amine
CID 105164104
4-methylsulfanyl-2-N-propylbutane-1,2-diamine
CID 62065657
(3S)-2-methyl-5-methylsulfanyl-N-propylpent-1-en-3-amine
CID 89375942
1-(4-methoxyphenyl)-5-methylidene-N-propylheptan-3-amine
CID 105005908
3-methylidene-N,6-dipropylnonan-5-amine
CID 105005823
1-(3,5-difluorophenyl)-4-methylidene-N-propylhexan-2-amine
CID 66039224
N-methyl-6-methylideneoctan-4-amine
CID 66044817
1-cyclohexyl-4-methylsulfanyl-N-propylbutan-2-amine
CID 105135576
2-methyl-N-propyltridec-1-en-4-amine
CID 105004090
1-ethoxy-N-ethyl-5-methylideneheptan-3-amine
CID 105164131
N-ethyl-6-methyl-1-methylsulfanylhept-6-en-3-amine
CID 105182606
3-methylidene-1-(4-methylsulfanylphenyl)-N-propylpentan-1-amine
CID 105005861

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine?
The IUPAC name of 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine (CID 105163897) is 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine.
What is the SMILES notation for 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine?
The canonical SMILES for 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine is C=C(CC)CC(CCSC)NCCC.
What is the InChIKey of 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine?
The InChIKey is MLQSSULIXWRGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-5-8-13-12(7-9-14-4)10-11(3)6-2/h12-13H,3,5-10H2,1-2,4H3.
What are the key properties of 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine?
5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine has a molecular weight of 215.41 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-methylsulfanyl-N-propylheptan-3-amine is sourced from PubChem (CID 105163897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).