N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine

C12H15NS — CID 130055827

IUPACN,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine
SMILESCSc1ccc(C#CCN(C)C)cc1
InChIInChI=1S/C12H15NS/c1-13(2)10-4-5-11-6-8-12(14-3)9-7-11/h6-9H,10H2,1-3H3
InChIKeyQIKHSKHUEDOKTG-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.32
Rot. Bonds2

About N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine

N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine (PubChem CID 130055827) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine
PubChem CID130055827
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC NameN,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine
SMILESCSc1ccc(C#CCN(C)C)cc1
InChIInChI=1S/C12H15NS/c1-13(2)10-4-5-11-6-8-12(14-3)9-7-11/h6-9H,10H2,1-3H3
InChIKeyQIKHSKHUEDOKTG-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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

3-(4-chloro-3-fluorophenyl)-N,N-dimethylprop-2-yn-1-amine
CID 130055918
N,N-dimethyl-3-(3,4,5-trifluorophenyl)prop-2-yn-1-amine
CID 146003781
3-[7-[3-(dimethylamino)prop-1-ynyl]-5,5-dioxodibenzothiophen-3-yl]-N,N-dimethylprop-2-yn-1-amine
CID 11559908
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
CID 146002814
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214098
4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
CID 59417249
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
3-(2,3-diphenylpyrido[2,3-b]pyrazin-7-yl)-N,N-dimethylprop-2-yn-1-amine
CID 11291482
N,N-dimethyl-3-(2-methylphenyl)prop-2-yn-1-amine
CID 34243612
3-(3-chloro-2H-indazol-5-yl)-N,N-dimethylprop-2-yn-1-amine
CID 165352780
5-[3-(dimethylamino)prop-1-ynyl]pyridin-3-amine
CID 58476592

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine?
The IUPAC name of N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine (CID 130055827) is N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine?
The canonical SMILES for N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine is CSc1ccc(C#CCN(C)C)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine?
The InChIKey is QIKHSKHUEDOKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-13(2)10-4-5-11-6-8-12(14-3)9-7-11/h6-9H,10H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine?
N,N-dimethyl-3-(4-methylsulfanylphenyl)prop-2-yn-1-amine has a molecular weight of 205.33 g/mol, XLogP of 2.32, 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-methylsulfanylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 130055827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).