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

C14H18ClN3S — CID 66143625

IUPACN-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C14H18ClN3S/c1-2-7-16-8-12-9-17-14(18-12)10-19-13-5-3-11(15)4-6-13/h3-6,9,16H,2,7-8,10H2,1H3,(H,17,18)
InChIKeyZBEPTTJCTQBKOQ-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.86
Rot. Bonds7

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

N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 66143625) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID66143625
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC NameN-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(CSc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C14H18ClN3S/c1-2-7-16-8-12-9-17-14(18-12)10-19-13-5-3-11(15)4-6-13/h3-6,9,16H,2,7-8,10H2,1H3,(H,17,18)
InChIKeyZBEPTTJCTQBKOQ-UHFFFAOYSA-N
XLogP3.86
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyano-2-[3-(2-methyl-1H-imidazol-5-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 90667239
(E)-2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile
CID 5716016
1-cyano-2-[2-(1H-imidazol-5-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 44481488
2-(4-chlorophenyl)sulfonyl-3-(1H-imidazol-5-yl)prop-2-enenitrile
CID 2822296
1-cyano-2-[4-(2-methyl-1H-imidazol-5-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 90667237
5-(chloromethyl)-2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazole
CID 66064944
[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66064945
1-[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]-N-methylmethanamine
CID 66064946
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]ethanamine
CID 66065136
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66065137
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-2-amine
CID 66065138
N-[[2-[(4-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]cyclopropanamine
CID 66065333

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine (CID 66143625) is N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(CSc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is ZBEPTTJCTQBKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-2-7-16-8-12-9-17-14(18-12)10-19-13-5-3-11(15)4-6-13/h3-6,9,16H,2,7-8,10H2,1H3,(H,17,18).
What are the key properties of N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 295.84 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 66143625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).