imidazol-1-ylcarbamothioic S-acid

C4H5N3OS — CID 91807030

IUPACimidazol-1-ylcarbamothioic S-acid
SMILESO=C(S)Nn1ccnc1
InChIInChI=1S/C4H5N3OS/c8-4(9)6-7-2-1-5-3-7/h1-3H,(H2,6,8,9)
InChIKeyQINRPZZHMDXFJX-UHFFFAOYSA-N
MW143.17 g/mol
LogP0.48
Rot. Bonds1

About imidazol-1-ylcarbamothioic S-acid

imidazol-1-ylcarbamothioic S-acid (PubChem CID 91807030) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is imidazol-1-ylcarbamothioic S-acid.

Molecular Properties

Compound Nameimidazol-1-ylcarbamothioic S-acid
PubChem CID91807030
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Nameimidazol-1-ylcarbamothioic S-acid
SMILESO=C(S)Nn1ccnc1
InChIInChI=1S/C4H5N3OS/c8-4(9)6-7-2-1-5-3-7/h1-3H,(H2,6,8,9)
InChIKeyQINRPZZHMDXFJX-UHFFFAOYSA-N
XLogP0.48
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of imidazol-1-ylcarbamothioic S-acid?
The IUPAC name of imidazol-1-ylcarbamothioic S-acid (CID 91807030) is imidazol-1-ylcarbamothioic S-acid.
What is the SMILES notation for imidazol-1-ylcarbamothioic S-acid?
The canonical SMILES for imidazol-1-ylcarbamothioic S-acid is O=C(S)Nn1ccnc1.
What is the InChIKey of imidazol-1-ylcarbamothioic S-acid?
The InChIKey is QINRPZZHMDXFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c8-4(9)6-7-2-1-5-3-7/h1-3H,(H2,6,8,9).
What are the key properties of imidazol-1-ylcarbamothioic S-acid?
imidazol-1-ylcarbamothioic S-acid has a molecular weight of 143.17 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-ylcarbamothioic S-acid is sourced from PubChem (CID 91807030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).