3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione

C8H14N2S — CID 89411299

IUPAC3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione
SMILESCc1c(C(C)C)[nH]c(=S)n1C
InChIInChI=1S/C8H14N2S/c1-5(2)7-6(3)10(4)8(11)9-7/h5H,1-4H3,(H,9,11)
InChIKeyNJCXPIGCRZKYFJ-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.51
Rot. Bonds1

About 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione

3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione (PubChem CID 89411299) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione
PubChem CID89411299
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione
SMILESCc1c(C(C)C)[nH]c(=S)n1C
InChIInChI=1S/C8H14N2S/c1-5(2)7-6(3)10(4)8(11)9-7/h5H,1-4H3,(H,9,11)
InChIKeyNJCXPIGCRZKYFJ-UHFFFAOYSA-N
XLogP2.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.51
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 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione (CID 89411299) is 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione is Cc1c(C(C)C)[nH]c(=S)n1C.
What is the InChIKey of 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is NJCXPIGCRZKYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-5(2)7-6(3)10(4)8(11)9-7/h5H,1-4H3,(H,9,11).
What are the key properties of 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione?
3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 89411299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).