3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde

C8H10N4S — CID 174522983

IUPAC3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde
SMILESS=CC1NC=CN1Cc1cn[nH]c1
InChIInChI=1S/C8H10N4S/c13-6-8-9-1-2-12(8)5-7-3-10-11-4-7/h1-4,6,8-9H,5H2,(H,10,11)
InChIKeyLUZDMCCQXKLSGP-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.61
Rot. Bonds3

About 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde

3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde (PubChem CID 174522983) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde.

Molecular Properties

Compound Name3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde
PubChem CID174522983
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde
SMILESS=CC1NC=CN1Cc1cn[nH]c1
InChIInChI=1S/C8H10N4S/c13-6-8-9-1-2-12(8)5-7-3-10-11-4-7/h1-4,6,8-9H,5H2,(H,10,11)
InChIKeyLUZDMCCQXKLSGP-UHFFFAOYSA-N
XLogP0.61
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde?
The IUPAC name of 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde (CID 174522983) is 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde.
What is the SMILES notation for 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde?
The canonical SMILES for 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde is S=CC1NC=CN1Cc1cn[nH]c1.
What is the InChIKey of 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde?
The InChIKey is LUZDMCCQXKLSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c13-6-8-9-1-2-12(8)5-7-3-10-11-4-7/h1-4,6,8-9H,5H2,(H,10,11).
What are the key properties of 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde?
3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde has a molecular weight of 194.26 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-ylmethyl)-1,2-dihydroimidazole-2-carbothialdehyde is sourced from PubChem (CID 174522983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).