N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine

C16H23N3S — CID 66066993

IUPACN-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(C)cc1)c1nccn1C
InChIInChI=1S/C16H23N3S/c1-4-9-17-15(16-18-10-11-19(16)3)12-20-14-7-5-13(2)6-8-14/h5-8,10-11,15,17H,4,9,12H2,1-3H3
InChIKeyBNCXCXQQUGODJO-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.56
Rot. Bonds7

About N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine

N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine (PubChem CID 66066993) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
PubChem CID66066993
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(C)cc1)c1nccn1C
InChIInChI=1S/C16H23N3S/c1-4-9-17-15(16-18-10-11-19(16)3)12-20-14-7-5-13(2)6-8-14/h5-8,10-11,15,17H,4,9,12H2,1-3H3
InChIKeyBNCXCXQQUGODJO-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-methylimidazol-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 63976870
N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 66161600
N-[2-ethylsulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 65127541
2-(4-chlorophenyl)sulfanyl-N-methyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66144356
3-methyl-1-(1-methylimidazol-2-yl)-N-propylbutan-1-amine
CID 63974740
N-[2-cyclohexylsulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 65144641
N-ethyl-1-(1-methylimidazol-2-yl)-2-(2-methylphenyl)sulfanylethanamine
CID 66097173
N-[2-(4-bromophenyl)-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 63977288
N-[1-(1-ethylimidazol-2-yl)-2-(2-methylphenyl)sulfanylethyl]propan-1-amine
CID 66096354
3-ethoxy-1-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 105149514
N-[2-(3,5-difluorophenyl)-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 63975595
N-[2-(4-methoxyphenyl)-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 63974744

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine (CID 66066993) is N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine is CCCNC(CSc1ccc(C)cc1)c1nccn1C.
What is the InChIKey of N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine?
The InChIKey is BNCXCXQQUGODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-9-17-15(16-18-10-11-19(16)3)12-20-14-7-5-13(2)6-8-14/h5-8,10-11,15,17H,4,9,12H2,1-3H3.
What are the key properties of N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine?
N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 66066993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).