3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine

C12H23NS — CID 105163034

IUPAC3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1CCSC1
InChIInChI=1S/C12H23NS/c1-4-6-13-12(8-10(2)3)11-5-7-14-9-11/h11-13H,2,4-9H2,1,3H3
InChIKeyOVWJRQSVDJSEEG-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.07
Rot. Bonds6

About 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine

3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine (PubChem CID 105163034) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine
PubChem CID105163034
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCCC)C1CCSC1
InChIInChI=1S/C12H23NS/c1-4-6-13-12(8-10(2)3)11-5-7-14-9-11/h11-13H,2,4-9H2,1,3H3
InChIKeyOVWJRQSVDJSEEG-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-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

(3S)-N,5-dimethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 88936056
N,5-dimethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 121420026
7-(3-Methylhexan-2-ylamino)-5-methylideneheptane-1-thiol
CID 131995955
N,3-dimethyl-4-prop-1-en-2-ylthiolan-3-amine
CID 156386873
(4R)-N-[(2R)-butan-2-yl]-4-methyl-3-methylidene-5-methylsulfanylpentan-1-amine
CID 163480983
N,3-dimethyl-4-(3-methyl-2-methylidenebutyl)thiolan-3-amine
CID 163708929
1-[1,3-dimethyl-1-(2,5,6-trimethyl-4-methylsulfanylhept-6-en-3-yl)thiiran-2-yl]-N,2-dimethylpropan-1-amine
CID 174338939
2-Tert-butyl-2-(2-methylprop-2-enyl)-1,3-thiazolidine
CID 15922059
N-ethyl-1-ethylsulfanyl-4-methylidenehexan-2-amine
CID 66038765
1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine
CID 66038999
N-ethyl-4-methylidene-1-propylsulfanylhexan-2-amine
CID 66039002
4-methylidene-N-propyl-1-propylsulfanylhexan-2-amine
CID 66039240

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine?
The IUPAC name of 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine (CID 105163034) is 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine is C=C(C)CC(NCCC)C1CCSC1.
What is the InChIKey of 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine?
The InChIKey is OVWJRQSVDJSEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-6-13-12(8-10(2)3)11-5-7-14-9-11/h11-13H,2,4-9H2,1,3H3.
What are the key properties of 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine?
3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-1-(thiolan-3-yl)but-3-en-1-amine is sourced from PubChem (CID 105163034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).