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

C7H12N2OS — CID 22938592

IUPAC4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C7H12N2OS/c1-5(2)9-6(4-10)3-8-7(9)11/h3,5,10H,4H2,1-2H3,(H,8,11)
InChIKeyOXGPHMCTFUVFFU-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.62
Rot. Bonds2

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

4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione (PubChem CID 22938592) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione
PubChem CID22938592
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C7H12N2OS/c1-5(2)9-6(4-10)3-8-7(9)11/h3,5,10H,4H2,1-2H3,(H,8,11)
InChIKeyOXGPHMCTFUVFFU-UHFFFAOYSA-N
XLogP1.62
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.62
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-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione (CID 22938592) is 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione is CC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is OXGPHMCTFUVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-5(2)9-6(4-10)3-8-7(9)11/h3,5,10H,4H2,1-2H3,(H,8,11).
What are the key properties of 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 172.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 22938592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).