3-methylimidazole-4-carbothioamide

C5H7N3S — CID 45087891

IUPAC3-methylimidazole-4-carbothioamide
SMILESCn1cncc1C(N)=S
InChIInChI=1S/C5H7N3S/c1-8-3-7-2-4(8)5(6)9/h2-3H,1H3,(H2,6,9)
InChIKeyVVTXXHPOVQIFAV-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.05
Rot. Bonds1

About 3-methylimidazole-4-carbothioamide

3-methylimidazole-4-carbothioamide (PubChem CID 45087891) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 3-methylimidazole-4-carbothioamide.

Molecular Properties

Compound Name3-methylimidazole-4-carbothioamide
PubChem CID45087891
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name3-methylimidazole-4-carbothioamide
SMILESCn1cncc1C(N)=S
InChIInChI=1S/C5H7N3S/c1-8-3-7-2-4(8)5(6)9/h2-3H,1H3,(H2,6,9)
InChIKeyVVTXXHPOVQIFAV-UHFFFAOYSA-N
XLogP0.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.05
H-Bond Donors ≤ 51
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 3-methylimidazole-4-carbothioamide?
The IUPAC name of 3-methylimidazole-4-carbothioamide (CID 45087891) is 3-methylimidazole-4-carbothioamide.
What is the SMILES notation for 3-methylimidazole-4-carbothioamide?
The canonical SMILES for 3-methylimidazole-4-carbothioamide is Cn1cncc1C(N)=S.
What is the InChIKey of 3-methylimidazole-4-carbothioamide?
The InChIKey is VVTXXHPOVQIFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c1-8-3-7-2-4(8)5(6)9/h2-3H,1H3,(H2,6,9).
What are the key properties of 3-methylimidazole-4-carbothioamide?
3-methylimidazole-4-carbothioamide has a molecular weight of 141.20 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazole-4-carbothioamide is sourced from PubChem (CID 45087891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).