4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione

C10H18N2OS — CID 66146365

IUPAC4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione
SMILESCC(C)CCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-8(2)4-3-5-12-9(7-13)6-11-10(12)14/h6,8,13H,3-5,7H2,1-2H3,(H,11,14)
InChIKeyWIXRLBWGMWQPRI-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.47
Rot. Bonds5

About 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione (PubChem CID 66146365) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione
PubChem CID66146365
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione
SMILESCC(C)CCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-8(2)4-3-5-12-9(7-13)6-11-10(12)14/h6,8,13H,3-5,7H2,1-2H3,(H,11,14)
InChIKeyWIXRLBWGMWQPRI-UHFFFAOYSA-N
XLogP2.47
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione (CID 66146365) is 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione is CC(C)CCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione?
The InChIKey is WIXRLBWGMWQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-8(2)4-3-5-12-9(7-13)6-11-10(12)14/h6,8,13H,3-5,7H2,1-2H3,(H,11,14).
What are the key properties of 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(4-methylpentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).