N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine

C12H15NS — CID 134838226

IUPACN,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine
SMILESCc1ccc(SC#CCN(C)C)cc1
InChIInChI=1S/C12H15NS/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h5-8H,9H2,1-3H3
InChIKeyVFDCQSXRWGFDQT-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.61
Rot. Bonds2

About N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine

N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine (PubChem CID 134838226) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine
PubChem CID134838226
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC NameN,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine
SMILESCc1ccc(SC#CCN(C)C)cc1
InChIInChI=1S/C12H15NS/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h5-8H,9H2,1-3H3
InChIKeyVFDCQSXRWGFDQT-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-methyl-4-(methylthio)-
CID 69334
N,N-dimethyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882974
p-Toluenesulphenyl cyanide
CID 1277670
1-Ethynyl-4-(methylsulfanyl)benzene
CID 6432548
Benzene, 1-ethenyl-4-(methylthio)-
CID 591603
Ethylamine, N,N-diethyl-2-(o-tolylthio)-
CID 45368
Allylamine, N,N-dimethyl-3-(p-tolylthio)-
CID 6434753
(4-methylsulfanylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014423
2-[(4-Methylphenyl)thio]acetonitrile
CID 2799771
2-[(4-Methylphenyl)thio]ethanamine
CID 420617
[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
CID 155936768
S-(4-methylphenyl) N,N-dimethylcarbamothioate
CID 13419715

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine?
The IUPAC name of N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine (CID 134838226) is N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine?
The canonical SMILES for N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine is Cc1ccc(SC#CCN(C)C)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine?
The InChIKey is VFDCQSXRWGFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-11-5-7-12(8-6-11)14-10-4-9-13(2)3/h5-8H,9H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine?
N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine has a molecular weight of 205.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methylphenyl)sulfanylprop-2-yn-1-amine is sourced from PubChem (CID 134838226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).