4-methoxy-1H-imidazole-5-carbothioamide

C5H7N3OS — CID 12777246

IUPAC4-methoxy-1H-imidazole-5-carbothioamide
SMILESCOc1nc[nH]c1C(N)=S
InChIInChI=1S/C5H7N3OS/c1-9-5-3(4(6)10)7-2-8-5/h2H,1H3,(H2,6,10)(H,7,8)
InChIKeyOZNXRKQYMLTXTG-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.05
Rot. Bonds2

About 4-methoxy-1H-imidazole-5-carbothioamide

4-methoxy-1H-imidazole-5-carbothioamide (PubChem CID 12777246) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 4-methoxy-1H-imidazole-5-carbothioamide.

Molecular Properties

Compound Name4-methoxy-1H-imidazole-5-carbothioamide
PubChem CID12777246
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name4-methoxy-1H-imidazole-5-carbothioamide
SMILESCOc1nc[nH]c1C(N)=S
InChIInChI=1S/C5H7N3OS/c1-9-5-3(4(6)10)7-2-8-5/h2H,1H3,(H2,6,10)(H,7,8)
InChIKeyOZNXRKQYMLTXTG-UHFFFAOYSA-N
XLogP0.05
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.05
H-Bond Donors ≤ 52
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 4-methoxy-1H-imidazole-5-carbothioamide?
The IUPAC name of 4-methoxy-1H-imidazole-5-carbothioamide (CID 12777246) is 4-methoxy-1H-imidazole-5-carbothioamide.
What is the SMILES notation for 4-methoxy-1H-imidazole-5-carbothioamide?
The canonical SMILES for 4-methoxy-1H-imidazole-5-carbothioamide is COc1nc[nH]c1C(N)=S.
What is the InChIKey of 4-methoxy-1H-imidazole-5-carbothioamide?
The InChIKey is OZNXRKQYMLTXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-9-5-3(4(6)10)7-2-8-5/h2H,1H3,(H2,6,10)(H,7,8).
What are the key properties of 4-methoxy-1H-imidazole-5-carbothioamide?
4-methoxy-1H-imidazole-5-carbothioamide has a molecular weight of 157.20 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1H-imidazole-5-carbothioamide is sourced from PubChem (CID 12777246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).