[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine

C11H12ClN3S — CID 66143429

IUPAC[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
SMILESNCc1cnc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H12ClN3S/c12-8-1-3-10(4-2-8)16-7-11-14-6-9(5-13)15-11/h1-4,6H,5,7,13H2,(H,14,15)
InChIKeyGAELQJANWAROCK-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.81
Rot. Bonds4

About [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine

[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine (PubChem CID 66143429) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
PubChem CID66143429
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
SMILESNCc1cnc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C11H12ClN3S/c12-8-1-3-10(4-2-8)16-7-11-14-6-9(5-13)15-11/h1-4,6H,5,7,13H2,(H,14,15)
InChIKeyGAELQJANWAROCK-UHFFFAOYSA-N
XLogP2.81
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66143625
[2-[(3-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66072743
[2-[(4-chlorophenoxy)methyl]-1H-imidazol-5-yl]methanamine
CID 82292085
[2-(aminomethyl)-1H-imidazol-5-yl]methanamine
CID 54546826
[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methanamine
CID 66143026
3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66143039
2-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481391
N-[[2-[(4-methylphenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 66065230
3-chloro-5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazole
CID 66144212
[2-[(3,5-dichlorophenoxy)methyl]-1H-imidazol-5-yl]methanamine
CID 95474815
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66065335
5-[(4-chlorophenyl)sulfanylmethyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 40573027

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine?
The IUPAC name of [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine (CID 66143429) is [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine.
What is the SMILES notation for [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine?
The canonical SMILES for [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine is NCc1cnc(CSc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine?
The InChIKey is GAELQJANWAROCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-8-1-3-10(4-2-8)16-7-11-14-6-9(5-13)15-11/h1-4,6H,5,7,13H2,(H,14,15).
What are the key properties of [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine?
[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine has a molecular weight of 253.76 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine is sourced from PubChem (CID 66143429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).