N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine

C15H21N3S — CID 66065230

IUPACN-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCc1ccc(SCc2ncc(CNC(C)C)[nH]2)cc1
InChIInChI=1S/C15H21N3S/c1-11(2)16-8-13-9-17-15(18-13)10-19-14-6-4-12(3)5-7-14/h4-7,9,11,16H,8,10H2,1-3H3,(H,17,18)
InChIKeyXERXYGPTGQNJCF-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.51
Rot. Bonds6

About N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine

N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine (PubChem CID 66065230) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
PubChem CID66065230
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCc1ccc(SCc2ncc(CNC(C)C)[nH]2)cc1
InChIInChI=1S/C15H21N3S/c1-11(2)16-8-13-9-17-15(18-13)10-19-14-6-4-12(3)5-7-14/h4-7,9,11,16H,8,10H2,1-3H3,(H,17,18)
InChIKeyXERXYGPTGQNJCF-UHFFFAOYSA-N
XLogP3.51
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine (CID 66065230) is N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine is Cc1ccc(SCc2ncc(CNC(C)C)[nH]2)cc1.
What is the InChIKey of N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine?
The InChIKey is XERXYGPTGQNJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(2)16-8-13-9-17-15(18-13)10-19-14-6-4-12(3)5-7-14/h4-7,9,11,16H,8,10H2,1-3H3,(H,17,18).
What are the key properties of N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine?
N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine has a molecular weight of 275.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 66065230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).