3-methyl-4-propan-2-yl-1H-imidazole-2-thione

C7H12N2S — CID 12519161

IUPAC3-methyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C
InChIInChI=1S/C7H12N2S/c1-5(2)6-4-8-7(10)9(6)3/h4-5H,1-3H3,(H,8,10)
InChIKeyPXWHRKFZXYAKNC-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.21
Rot. Bonds1

About 3-methyl-4-propan-2-yl-1H-imidazole-2-thione

3-methyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 12519161) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-methyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-methyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID12519161
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-methyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C
InChIInChI=1S/C7H12N2S/c1-5(2)6-4-8-7(10)9(6)3/h4-5H,1-3H3,(H,8,10)
InChIKeyPXWHRKFZXYAKNC-UHFFFAOYSA-N
XLogP2.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-methyl-4-propan-2-yl-1H-imidazole-2-thione (CID 12519161) is 3-methyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-methyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-methyl-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C.
What is the InChIKey of 3-methyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is PXWHRKFZXYAKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-5(2)6-4-8-7(10)9(6)3/h4-5H,1-3H3,(H,8,10).
What are the key properties of 3-methyl-4-propan-2-yl-1H-imidazole-2-thione?
3-methyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 12519161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).