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

C8H14N2S — CID 10464742

IUPAC4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(C(C)C)c1C
InChIInChI=1S/C8H14N2S/c1-5(2)10-7(4)6(3)9-8(10)11/h5H,1-4H3,(H,9,11)
InChIKeyPHICCJFWFHCXHZ-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.74
Rot. Bonds1

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

4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione (PubChem CID 10464742) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione
PubChem CID10464742
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(C(C)C)c1C
InChIInChI=1S/C8H14N2S/c1-5(2)10-7(4)6(3)9-8(10)11/h5H,1-4H3,(H,9,11)
InChIKeyPHICCJFWFHCXHZ-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione (CID 10464742) is 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(C(C)C)c1C.
What is the InChIKey of 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is PHICCJFWFHCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-5(2)10-7(4)6(3)9-8(10)11/h5H,1-4H3,(H,9,11).
What are the key properties of 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione?
4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 170.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 10464742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).