2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine

C16H23N3S — CID 63807138

IUPAC2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCc1cc(CNCC(C)C)ccc1Sc1nccn1C
InChIInChI=1S/C16H23N3S/c1-12(2)10-17-11-14-5-6-15(13(3)9-14)20-16-18-7-8-19(16)4/h5-9,12,17H,10-11H2,1-4H3
InChIKeyNZAUZVVXXUAKKI-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.63
Rot. Bonds6

About 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine

2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63807138) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63807138
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCc1cc(CNCC(C)C)ccc1Sc1nccn1C
InChIInChI=1S/C16H23N3S/c1-12(2)10-17-11-14-5-6-15(13(3)9-14)20-16-18-7-8-19(16)4/h5-9,12,17H,10-11H2,1-4H3
InChIKeyNZAUZVVXXUAKKI-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine (CID 63807138) is 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine is Cc1cc(CNCC(C)C)ccc1Sc1nccn1C.
What is the InChIKey of 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is NZAUZVVXXUAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12(2)10-17-11-14-5-6-15(13(3)9-14)20-16-18-7-8-19(16)4/h5-9,12,17H,10-11H2,1-4H3.
What are the key properties of 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-methyl-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63807138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).