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

C15H20ClN3S — CID 81159841

IUPACN-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2nccn2C)c(Cl)c1
InChIInChI=1S/C15H20ClN3S/c1-11(2)9-17-10-12-4-5-14(13(16)8-12)20-15-18-6-7-19(15)3/h4-8,11,17H,9-10H2,1-3H3
InChIKeyKXEXEQQPZPMLFD-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.97
Rot. Bonds6

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

N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 81159841) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID81159841
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC NameN-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2nccn2C)c(Cl)c1
InChIInChI=1S/C15H20ClN3S/c1-11(2)9-17-10-12-4-5-14(13(16)8-12)20-15-18-6-7-19(15)3/h4-8,11,17H,9-10H2,1-3H3
InChIKeyKXEXEQQPZPMLFD-UHFFFAOYSA-N
XLogP3.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 81159841) is N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Sc2nccn2C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is KXEXEQQPZPMLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-11(2)9-17-10-12-4-5-14(13(16)8-12)20-15-18-6-7-19(15)3/h4-8,11,17H,9-10H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 309.87 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81159841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).