4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione

C12H22N2OS — CID 66146144

IUPAC4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)CCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-9(2)5-4-6-10(3)14-11(8-15)7-13-12(14)16/h7,9-10,15H,4-6,8H2,1-3H3,(H,13,16)
InChIKeyQDZKPNIQZPIAGK-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.43
Rot. Bonds6

About 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione (PubChem CID 66146144) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
PubChem CID66146144
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)CCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-9(2)5-4-6-10(3)14-11(8-15)7-13-12(14)16/h7,9-10,15H,4-6,8H2,1-3H3,(H,13,16)
InChIKeyQDZKPNIQZPIAGK-UHFFFAOYSA-N
XLogP3.43
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.43
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-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione (CID 66146144) is 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione is CC(C)CCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
The InChIKey is QDZKPNIQZPIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-9(2)5-4-6-10(3)14-11(8-15)7-13-12(14)16/h7,9-10,15H,4-6,8H2,1-3H3,(H,13,16).
What are the key properties of 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione has a molecular weight of 242.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(6-methylheptan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).