2-propan-2-yl-1H-imidazole-5-carbothialdehyde

C7H10N2S — CID 45095924

IUPAC2-propan-2-yl-1H-imidazole-5-carbothialdehyde
SMILESCC(C)c1ncc(C=S)[nH]1
InChIInChI=1S/C7H10N2S/c1-5(2)7-8-3-6(4-10)9-7/h3-5H,1-2H3,(H,8,9)
InChIKeyXDVLZFFVDOQBKT-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.88
Rot. Bonds2

About 2-propan-2-yl-1H-imidazole-5-carbothialdehyde

2-propan-2-yl-1H-imidazole-5-carbothialdehyde (PubChem CID 45095924) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 2-propan-2-yl-1H-imidazole-5-carbothialdehyde.

Molecular Properties

Compound Name2-propan-2-yl-1H-imidazole-5-carbothialdehyde
PubChem CID45095924
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name2-propan-2-yl-1H-imidazole-5-carbothialdehyde
SMILESCC(C)c1ncc(C=S)[nH]1
InChIInChI=1S/C7H10N2S/c1-5(2)7-8-3-6(4-10)9-7/h3-5H,1-2H3,(H,8,9)
InChIKeyXDVLZFFVDOQBKT-UHFFFAOYSA-N
XLogP1.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1H-imidazole-5-carbothialdehyde?
The IUPAC name of 2-propan-2-yl-1H-imidazole-5-carbothialdehyde (CID 45095924) is 2-propan-2-yl-1H-imidazole-5-carbothialdehyde.
What is the SMILES notation for 2-propan-2-yl-1H-imidazole-5-carbothialdehyde?
The canonical SMILES for 2-propan-2-yl-1H-imidazole-5-carbothialdehyde is CC(C)c1ncc(C=S)[nH]1.
What is the InChIKey of 2-propan-2-yl-1H-imidazole-5-carbothialdehyde?
The InChIKey is XDVLZFFVDOQBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-5(2)7-8-3-6(4-10)9-7/h3-5H,1-2H3,(H,8,9).
What are the key properties of 2-propan-2-yl-1H-imidazole-5-carbothialdehyde?
2-propan-2-yl-1H-imidazole-5-carbothialdehyde has a molecular weight of 154.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1H-imidazole-5-carbothialdehyde is sourced from PubChem (CID 45095924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).