1-methyl-3-propan-2-ylimidazole-2-thione

C7H12N2S — CID 12503275

IUPAC1-methyl-3-propan-2-ylimidazole-2-thione
SMILESCC(C)n1ccn(C)c1=S
InChIInChI=1S/C7H12N2S/c1-6(2)9-5-4-8(3)7(9)10/h4-6H,1-3H3
InChIKeyDSEHXDCUCYFLPN-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.14
Rot. Bonds1

About 1-methyl-3-propan-2-ylimidazole-2-thione

1-methyl-3-propan-2-ylimidazole-2-thione (PubChem CID 12503275) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylimidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylimidazole-2-thione
PubChem CID12503275
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name1-methyl-3-propan-2-ylimidazole-2-thione
SMILESCC(C)n1ccn(C)c1=S
InChIInChI=1S/C7H12N2S/c1-6(2)9-5-4-8(3)7(9)10/h4-6H,1-3H3
InChIKeyDSEHXDCUCYFLPN-UHFFFAOYSA-N
XLogP2.14
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
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 1-methyl-3-propan-2-ylimidazole-2-thione?
The IUPAC name of 1-methyl-3-propan-2-ylimidazole-2-thione (CID 12503275) is 1-methyl-3-propan-2-ylimidazole-2-thione.
What is the SMILES notation for 1-methyl-3-propan-2-ylimidazole-2-thione?
The canonical SMILES for 1-methyl-3-propan-2-ylimidazole-2-thione is CC(C)n1ccn(C)c1=S.
What is the InChIKey of 1-methyl-3-propan-2-ylimidazole-2-thione?
The InChIKey is DSEHXDCUCYFLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-6(2)9-5-4-8(3)7(9)10/h4-6H,1-3H3.
What are the key properties of 1-methyl-3-propan-2-ylimidazole-2-thione?
1-methyl-3-propan-2-ylimidazole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylimidazole-2-thione is sourced from PubChem (CID 12503275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).