5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride

C14H19ClN2S — CID 3076437

IUPAC5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCCCc1ccccc1.Cl
InChIInChI=1S/C14H18N2S.ClH/c1-12-14(16-11-15-12)10-17-9-5-8-13-6-3-2-4-7-13;/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16);1H
InChIKeyNKRCWRHADQWVMI-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.01
Rot. Bonds6

About 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride

5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride (PubChem CID 3076437) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride
PubChem CID3076437
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride
SMILESCc1[nH]cnc1CSCCCc1ccccc1.Cl
InChIInChI=1S/C14H18N2S.ClH/c1-12-14(16-11-15-12)10-17-9-5-8-13-6-3-2-4-7-13;/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16);1H
InChIKeyNKRCWRHADQWVMI-UHFFFAOYSA-N
XLogP4.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.01
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'}

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Related Compounds

Iodophenpropit
CID 3035746
2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole
CID 46222048
Fub 349
CID 9990388
Iodophenpropit dihydrobromide
CID 24978528
1H-Imidazole, 4-((((4-chlorophenyl)methyl)thio)methyl)-5-methyl-, monohydrochloride
CID 3076435
4-((E)-6-Phenyl-hex-3-enyl)-1H-imidazole
CID 9837465
4-[2-(3-Trifluoromethyl-phenylsulfanyl)-ethyl]-1H-imidazole
CID 11149952
4-(2-phenylethyl)-1H-imidazole
CID 11252272
N-(2-Benzhydrylsulfanyl-ethyl)-N''-[2-(1H-imidazol-4-yl)-ethyl]-guanidine
CID 13998486
4-(6-Phenyl-hexyl)-1H-imidazole
CID 21193552
1H-Imidazole, 4-((((4-fluorophenyl)methyl)thio)methyl)-5-methyl-, monohydrochlrodie
CID 3076434
(1S)-1-[3-(3H-imidazol-4-yl)propylsulfanyl]-N-[2-(4-iodophenyl)ethyl]methanediamine
CID 5311186

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride?
The IUPAC name of 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride (CID 3076437) is 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride.
What is the SMILES notation for 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride?
The canonical SMILES for 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride is Cc1[nH]cnc1CSCCCc1ccccc1.Cl.
What is the InChIKey of 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride?
The InChIKey is NKRCWRHADQWVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S.ClH/c1-12-14(16-11-15-12)10-17-9-5-8-13-6-3-2-4-7-13;/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16);1H.
What are the key properties of 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride?
5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride has a molecular weight of 282.84 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3-phenylpropylsulfanylmethyl)-1H-imidazole;hydrochloride is sourced from PubChem (CID 3076437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).