1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine

C13H25NS2 — CID 79966723

IUPAC1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)C1CSCCS1
InChIInChI=1S/C13H25NS2/c1-4-6-14-12(9-11(3)5-2)13-10-15-7-8-16-13/h12-14H,3-10H2,1-2H3
InChIKeyBVHHQCNKTGXDOP-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.56
Rot. Bonds7

About 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine

1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine (PubChem CID 79966723) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine
PubChem CID79966723
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC Name1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine
SMILESC=C(CC)CC(NCCC)C1CSCCS1
InChIInChI=1S/C13H25NS2/c1-4-6-14-12(9-11(3)5-2)13-10-15-7-8-16-13/h12-14H,3-10H2,1-2H3
InChIKeyBVHHQCNKTGXDOP-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylidene-N-propyl-1-(thiolan-2-yl)pentan-1-amine
CID 80626543
3-methylidene-N-propyl-1-(thian-2-yl)pentan-1-amine
CID 80627297
N-[1-(1,4-dithian-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 79966820
N-[2-(2,4-dichlorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965753
N-[1-(1,4-dithian-2-yl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107050245
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
1-(2-methylcyclopentyl)-3-methylidene-N-propylpentan-1-amine
CID 107189799
1-(1,4-dithian-2-yl)-N-methylpropan-1-amine
CID 79966250
N-[1-(1,4-dithian-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]propan-1-amine
CID 79961270
N-methyl-3-methylidene-1-(thiolan-2-yl)pentan-1-amine
CID 80621672
3-methylidene-1-(oxolan-2-yl)-N-propylpentan-1-amine
CID 66037811
N-[2-(2,5-dimethylpyrazol-3-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79965376

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine (CID 79966723) is 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine is C=C(CC)CC(NCCC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine?
The InChIKey is BVHHQCNKTGXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-4-6-14-12(9-11(3)5-2)13-10-15-7-8-16-13/h12-14H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine?
1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine has a molecular weight of 259.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-3-methylidene-N-propylpentan-1-amine is sourced from PubChem (CID 79966723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).