5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride

C15H21ClN2S — CID 3076439

IUPAC5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCCCCc1ccccc1.Cl
InChIInChI=1S/C15H20N2S.ClH/c1-13-15(17-12-16-13)11-18-10-6-5-9-14-7-3-2-4-8-14;/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17);1H
InChIKeyPDDXAJBCNAAMCX-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.40
Rot. Bonds7

About 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride

5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride (PubChem CID 3076439) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride
PubChem CID3076439
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCCCCc1ccccc1.Cl
InChIInChI=1S/C15H20N2S.ClH/c1-13-15(17-12-16-13)11-18-10-6-5-9-14-7-3-2-4-8-14;/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17);1H
InChIKeyPDDXAJBCNAAMCX-UHFFFAOYSA-N
XLogP4.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride 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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
CID 135709418
5-ethylsulfanylpentylbenzene
CID 90738401
1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
CID 17322119
N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(2-phenylethyl)propan-1-amine
CID 131949926
N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid
CID 57060151
(2S)-1-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propan-2-amine
CID 92975939
2,2-bis(benzenesulfonyl)-N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]ethanimidamide
CID 54134478
N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]methanimidamide;dihydrochloride
CID 23312556
4-[2-[bis(4-fluorophenyl)methoxy]ethylsulfanylmethyl]-5-methyl-1H-imidazole
CID 3076444
2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
CID 57083920
[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea
CID 57056702
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrobromide
CID 70513585

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride?
The IUPAC name of 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride (CID 3076439) is 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride.
What is the SMILES notation for 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride?
The canonical SMILES for 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride is Cc1[nH]cnc1CSCCCCc1ccccc1.Cl.
What is the InChIKey of 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride?
The InChIKey is PDDXAJBCNAAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S.ClH/c1-13-15(17-12-16-13)11-18-10-6-5-9-14-7-3-2-4-8-14;/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,17);1H.
What are the key properties of 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride?
5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride has a molecular weight of 296.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride is sourced from PubChem (CID 3076439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).