3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine

C12H19NS — CID 61385958

IUPAC3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
SMILESCNCCCSc1ccc(C)cc1C
InChIInChI=1S/C12H19NS/c1-10-5-6-12(11(2)9-10)14-8-4-7-13-3/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyQZUNFJZYVKYUBE-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.01
Rot. Bonds5

About 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine

3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine (PubChem CID 61385958) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
PubChem CID61385958
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
SMILESCNCCCSc1ccc(C)cc1C
InChIInChI=1S/C12H19NS/c1-10-5-6-12(11(2)9-10)14-8-4-7-13-3/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyQZUNFJZYVKYUBE-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-dimethylphenyl)sulfanyl-N-methylhexan-2-amine
CID 64620891
1-(3-isocyanatopropylsulfanyl)-2,4-dimethylbenzene
CID 54053146
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
N-[2-(2,4-dimethylphenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
CID 62583912
5-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 63465122
4-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63034836
5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
CID 106318307
6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64806590
N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
CID 117032846
2-(2,4-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2616367
acetylene;(2,4-dimethylphenyl)sulfanylmethanamine
CID 142030262
3-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64807421

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine (CID 61385958) is 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine is CNCCCSc1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine?
The InChIKey is QZUNFJZYVKYUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-5-6-12(11(2)9-10)14-8-4-7-13-3/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine?
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine is sourced from PubChem (CID 61385958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).