[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol

C12H18N4OS — CID 111825290

IUPAC[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol
SMILESCc1nccn1CCCSc1ncc(CO)n1C
InChIInChI=1S/C12H18N4OS/c1-10-13-4-6-16(10)5-3-7-18-12-14-8-11(9-17)15(12)2/h4,6,8,17H,3,5,7,9H2,1-2H3
InChIKeyJDMMUHBKWMSRNP-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.60
Rot. Bonds6

About [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol

[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol (PubChem CID 111825290) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol
PubChem CID111825290
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol
SMILESCc1nccn1CCCSc1ncc(CO)n1C
InChIInChI=1S/C12H18N4OS/c1-10-13-4-6-16(10)5-3-7-18-12-14-8-11(9-17)15(12)2/h4,6,8,17H,3,5,7,9H2,1-2H3
InChIKeyJDMMUHBKWMSRNP-UHFFFAOYSA-N
XLogP1.60
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-pentylsulfanylimidazol-4-yl)methanol
CID 66152109
[2-(3-methoxypropylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66149420
(2-hept-6-enylsulfanyl-3-methylimidazol-4-yl)methanol
CID 107007971
[3-methyl-2-(3,3,3-trifluoropropylsulfanyl)imidazol-4-yl]methanol
CID 66149423
[3-methyl-2-(pyrazol-1-ylmethylsulfanyl)imidazol-4-yl]methanol
CID 107421679
[3-methyl-2-[3-(3-methylphenoxy)propylsulfanyl]imidazol-4-yl]methanol
CID 66150900
[3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]imidazol-4-yl]methanol
CID 82891573
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
[1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-2-yl]methanol
CID 62223688
2-methyl-1-(4-methylpentyl)imidazole
CID 20811797
[2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66149604
2-[2-(2-methylimidazol-1-yl)ethylsulfanyl]propan-1-ol
CID 115778202

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol?
The IUPAC name of [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol (CID 111825290) is [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol.
What is the SMILES notation for [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol?
The canonical SMILES for [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol is Cc1nccn1CCCSc1ncc(CO)n1C.
What is the InChIKey of [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol?
The InChIKey is JDMMUHBKWMSRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-10-13-4-6-16(10)5-3-7-18-12-14-8-11(9-17)15(12)2/h4,6,8,17H,3,5,7,9H2,1-2H3.
What are the key properties of [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol?
[3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol has a molecular weight of 266.37 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[3-(2-methylimidazol-1-yl)propylsulfanyl]imidazol-4-yl]methanol is sourced from PubChem (CID 111825290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).