N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine

C12H19NS — CID 44613575

IUPACN-methyl-1-(4-methylsulfanylphenyl)butan-2-amine
SMILESCCC(Cc1ccc(SC)cc1)NC
InChIInChI=1S/C12H19NS/c1-4-11(13-2)9-10-5-7-12(14-3)8-6-10/h5-8,11,13H,4,9H2,1-3H3
InChIKeyJMLCRWOWZIZAEU-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.95
Rot. Bonds5

About N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine

N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine (PubChem CID 44613575) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine.

Molecular Properties

Compound NameN-methyl-1-(4-methylsulfanylphenyl)butan-2-amine
PubChem CID44613575
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-methyl-1-(4-methylsulfanylphenyl)butan-2-amine
SMILESCCC(Cc1ccc(SC)cc1)NC
InChIInChI=1S/C12H19NS/c1-4-11(13-2)9-10-5-7-12(14-3)8-6-10/h5-8,11,13H,4,9H2,1-3H3
InChIKeyJMLCRWOWZIZAEU-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-Methylsulfanylphenyl)butan-2-amine
CID 43565977
N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882957
N,N-dimethyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882974
4-(Methylthio)benzylamine
CID 2760080
(S)-2-amino-1-(4-butylthiophenyl)-propane
CID 23661626
2-Amino-1-(4-ethylthiophenyl)propane
CID 44399737
(S)-2-amino-1-(4-methylthiophenyl)-propane
CID 44424446
(S)-2-amino-1-(4-ethylthiophenyl)-propane
CID 44424447
(S)-2-amino-1-(4-propylthiophenyl)-propane
CID 44424448
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine?
The IUPAC name of N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine (CID 44613575) is N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine.
What is the SMILES notation for N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine?
The canonical SMILES for N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine is CCC(Cc1ccc(SC)cc1)NC.
What is the InChIKey of N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine?
The InChIKey is JMLCRWOWZIZAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-4-11(13-2)9-10-5-7-12(14-3)8-6-10/h5-8,11,13H,4,9H2,1-3H3.
What are the key properties of N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine?
N-methyl-1-(4-methylsulfanylphenyl)butan-2-amine has a molecular weight of 209.36 g/mol, XLogP of 2.95, 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)butan-2-amine is sourced from PubChem (CID 44613575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).