N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine

C12H17NS — CID 115815034

IUPACN-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine
SMILESC=CCC(NC)c1ccc(SC)cc1
InChIInChI=1S/C12H17NS/c1-4-5-12(13-2)10-6-8-11(14-3)9-7-10/h4,6-9,12-13H,1,5H2,2-3H3
InChIKeyQKHVXUXORNGJQT-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.25
Rot. Bonds5

About N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine

N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine (PubChem CID 115815034) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine
PubChem CID115815034
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine
SMILESC=CCC(NC)c1ccc(SC)cc1
InChIInChI=1S/C12H17NS/c1-4-5-12(13-2)10-6-8-11(14-3)9-7-10/h4,6-9,12-13H,1,5H2,2-3H3
InChIKeyQKHVXUXORNGJQT-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-1-(4-methylsulfanylphenyl)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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 115814424
N-methyl-1-(4-methylsulfanylphenyl)-3-phenylpropan-1-amine
CID 115794332
N-methyl-1-(4-methylsulfanylphenyl)-2-pyrrolidin-2-ylethanamine
CID 116951487
2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
CID 116953739
1-(3-chlorophenyl)-N-methylbut-3-en-1-amine
CID 61380748
N-ethyl-1-(4-methylsulfanylphenyl)butan-1-amine
CID 114982360
1-(4-bromophenyl)-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 79215702
2-(2-bromo-3-fluorophenyl)-N-methyl-1-(4-methylsulfanylphenyl)ethanamine
CID 105020651
1-methylsulfanyl-4-prop-2-enylbenzene
CID 2760094
2-(5-bromo-3-pyridinyl)-N-methyl-1-(4-methylsulfanylphenyl)ethanamine
CID 105036943
N-ethyl-1-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 61380125
1-(furan-2-yl)-N-methylbut-3-en-1-amine
CID 62715262

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine?
The IUPAC name of N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine (CID 115815034) is N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine.
What is the SMILES notation for N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine?
The canonical SMILES for N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine is C=CCC(NC)c1ccc(SC)cc1.
What is the InChIKey of N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine?
The InChIKey is QKHVXUXORNGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-5-12(13-2)10-6-8-11(14-3)9-7-10/h4,6-9,12-13H,1,5H2,2-3H3.
What are the key properties of N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine?
N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine has a molecular weight of 207.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine is sourced from PubChem (CID 115815034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).