2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine

C14H19N3S — CID 107783907

IUPAC2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine
SMILESCNC(c1ccc(C)cc1)C(C)Sc1ncc[nH]1
InChIInChI=1S/C14H19N3S/c1-10-4-6-12(7-5-10)13(15-3)11(2)18-14-16-8-9-17-14/h4-9,11,13,15H,1-3H3,(H,16,17)
InChIKeyXRLXHWNZBVAZBI-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.16
Rot. Bonds5

About 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine

2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine (PubChem CID 107783907) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine
PubChem CID107783907
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine
SMILESCNC(c1ccc(C)cc1)C(C)Sc1ncc[nH]1
InChIInChI=1S/C14H19N3S/c1-10-4-6-12(7-5-10)13(15-3)11(2)18-14-16-8-9-17-14/h4-9,11,13,15H,1-3H3,(H,16,17)
InChIKeyXRLXHWNZBVAZBI-UHFFFAOYSA-N
XLogP3.16
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 107783873
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 64650586
N-methyl-1-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 64621188
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 64629043
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 102926409
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 106927981
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 64650448
N-methyl-1-(4-methylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-amine
CID 64647840
2-(2,5-dichlorophenyl)sulfanyl-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 64621434
1-(4-methoxyphenyl)-N-methyl-2-(4-methylphenyl)sulfanylpropan-1-amine
CID 64621620
2-(3,4-difluorophenyl)sulfanyl-N-methyl-1-(4-methylphenyl)propan-1-amine
CID 64612638
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-3-methyl-1-phenylbutan-1-amine
CID 107784066

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine (CID 107783907) is 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine is CNC(c1ccc(C)cc1)C(C)Sc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
The InChIKey is XRLXHWNZBVAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-4-6-12(7-5-10)13(15-3)11(2)18-14-16-8-9-17-14/h4-9,11,13,15H,1-3H3,(H,16,17).
What are the key properties of 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine?
2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine has a molecular weight of 261.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfanyl)-N-methyl-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 107783907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).