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

C11H20N2OS — CID 66145719

IUPAC3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-3-4-5-6-9(2)13-10(8-14)7-12-11(13)15/h7,9,14H,3-6,8H2,1-2H3,(H,12,15)
InChIKeyBFMJBYMXUTUZHA-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.18
Rot. Bonds6

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

3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66145719) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66145719
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-3-4-5-6-9(2)13-10(8-14)7-12-11(13)15/h7,9,14H,3-6,8H2,1-2H3,(H,12,15)
InChIKeyBFMJBYMXUTUZHA-UHFFFAOYSA-N
XLogP3.18
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66145719) is 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione is CCCCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is BFMJBYMXUTUZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-3-4-5-6-9(2)13-10(8-14)7-12-11(13)15/h7,9,14H,3-6,8H2,1-2H3,(H,12,15).
What are the key properties of 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 228.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yl-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66145719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).