2-methyl-1H-imidazole-5-carbothioamide

C5H7N3S — CID 2796714

IUPAC2-methyl-1H-imidazole-5-carbothioamide
SMILESCc1ncc(C(N)=S)[nH]1
InChIInChI=1S/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)
InChIKeyMNYPQSNAWPZXRV-UHFFFAOYSA-N
MW141.20 g/mol
LogP0.35
Rot. Bonds1

About 2-methyl-1H-imidazole-5-carbothioamide

2-methyl-1H-imidazole-5-carbothioamide (PubChem CID 2796714) has the molecular formula C5H7N3S and a molecular weight of 141.20 g/mol. Its IUPAC name is 2-methyl-1H-imidazole-5-carbothioamide.

Molecular Properties

Compound Name2-methyl-1H-imidazole-5-carbothioamide
PubChem CID2796714
Molecular FormulaC5H7N3S
Molecular Weight141.20 g/mol
Exact Mass141.04
IUPAC Name2-methyl-1H-imidazole-5-carbothioamide
SMILESCc1ncc(C(N)=S)[nH]1
InChIInChI=1S/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8)
InChIKeyMNYPQSNAWPZXRV-UHFFFAOYSA-N
XLogP0.35
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 2-methyl-1H-imidazole-5-carbothioamide?
The IUPAC name of 2-methyl-1H-imidazole-5-carbothioamide (CID 2796714) is 2-methyl-1H-imidazole-5-carbothioamide.
What is the SMILES notation for 2-methyl-1H-imidazole-5-carbothioamide?
The canonical SMILES for 2-methyl-1H-imidazole-5-carbothioamide is Cc1ncc(C(N)=S)[nH]1.
What is the InChIKey of 2-methyl-1H-imidazole-5-carbothioamide?
The InChIKey is MNYPQSNAWPZXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S/c1-3-7-2-4(8-3)5(6)9/h2H,1H3,(H2,6,9)(H,7,8).
What are the key properties of 2-methyl-1H-imidazole-5-carbothioamide?
2-methyl-1H-imidazole-5-carbothioamide has a molecular weight of 141.20 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-imidazole-5-carbothioamide is sourced from PubChem (CID 2796714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).