1H-imidazole-5-carbothioamide

C4H5N3S — CID 2776276

IUPAC1H-imidazole-5-carbothioamide
SMILESNC(=S)c1cnc[nH]1
InChIInChI=1S/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKeyCUOPCGNBQZKKNU-UHFFFAOYSA-N
MW127.17 g/mol
LogP0.04
Rot. Bonds1

About 1H-imidazole-5-carbothioamide

1H-imidazole-5-carbothioamide (PubChem CID 2776276) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 1H-imidazole-5-carbothioamide.

Molecular Properties

Compound Name1H-imidazole-5-carbothioamide
PubChem CID2776276
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name1H-imidazole-5-carbothioamide
SMILESNC(=S)c1cnc[nH]1
InChIInChI=1S/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChIKeyCUOPCGNBQZKKNU-UHFFFAOYSA-N
XLogP0.04
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 50.04
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 1H-imidazole-5-carbothioamide?
The IUPAC name of 1H-imidazole-5-carbothioamide (CID 2776276) is 1H-imidazole-5-carbothioamide.
What is the SMILES notation for 1H-imidazole-5-carbothioamide?
The canonical SMILES for 1H-imidazole-5-carbothioamide is NC(=S)c1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carbothioamide?
The InChIKey is CUOPCGNBQZKKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7).
What are the key properties of 1H-imidazole-5-carbothioamide?
1H-imidazole-5-carbothioamide has a molecular weight of 127.17 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carbothioamide is sourced from PubChem (CID 2776276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).