3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine

C16H22ClN3S — CID 11544339

IUPAC3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCSc1ncc(Cc2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H22ClN3S/c1-19(2)9-4-10-21-16-18-12-15(20(16)3)11-13-5-7-14(17)8-6-13/h5-8,12H,4,9-11H2,1-3H3
InChIKeyWFVJBDNVYIVRFF-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.71
Rot. Bonds7

About 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine

3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine (PubChem CID 11544339) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
PubChem CID11544339
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCSc1ncc(Cc2ccc(Cl)cc2)n1C
InChIInChI=1S/C16H22ClN3S/c1-19(2)9-4-10-21-16-18-12-15(20(16)3)11-13-5-7-14(17)8-6-13/h5-8,12H,4,9-11H2,1-3H3
InChIKeyWFVJBDNVYIVRFF-UHFFFAOYSA-N
XLogP3.71
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Clobenpropit
CID 2790
1-(4-Chlorobenzyl)-5-phenyl-1H-imidazole
CID 45103809
3-(1H-Imidazol-5-yl)propyl N'-(4-chlorobenzyl)-N-cyclohexylcarbamimidothioate
CID 10023327
Clobenprobit
CID 53321919
5-(4-chlorophenyl)-2-(methylsulfanyl)-1H-imidazole
CID 2743615
6-(4-Chlorophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole
CID 333033
2-[5-(4-Chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
CID 4779876
1-benzyl-2-[(4-chlorobenzyl)thio]-1H-imidazole
CID 788065
3-chlorobenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477503
(NZ)-N-[(4-chlorophenyl)-[2-[3-(dimethylamino)propylsulfanyl]-3-methylimidazol-4-yl]methylidene]hydroxylamine
CID 10291633
(4-chlorophenyl)(2-(3-(dimethylamino)propylthio)-1-methyl-1H-imidazol-5-yl)methanone
CID 11551796
(4-chlorophenyl)(2-(3-(dimethylamino)propylthio)-1-methyl-1H-imidazol-5-yl)methanol
CID 44570656

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine (CID 11544339) is 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine is CN(C)CCCSc1ncc(Cc2ccc(Cl)cc2)n1C.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?
The InChIKey is WFVJBDNVYIVRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-19(2)9-4-10-21-16-18-12-15(20(16)3)11-13-5-7-14(17)8-6-13/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?
3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine has a molecular weight of 323.89 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 11544339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).