1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide

C7H9N5OS2 — CID 114912668

IUPAC1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2nnns2)CCC1
InChIInChI=1S/C7H9N5OS2/c8-4(14)7(2-1-3-7)5(13)9-6-10-11-12-15-6/h1-3H2,(H2,8,14)(H,9,10,12,13)
InChIKeyBHOGNBABELRYBU-UHFFFAOYSA-N
MW243.32 g/mol
LogP0.33
Rot. Bonds3

About 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide (PubChem CID 114912668) has the molecular formula C7H9N5OS2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide
PubChem CID114912668
Molecular FormulaC7H9N5OS2
Molecular Weight243.32 g/mol
Exact Mass243.02
IUPAC Name1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2nnns2)CCC1
InChIInChI=1S/C7H9N5OS2/c8-4(14)7(2-1-3-7)5(13)9-6-10-11-12-15-6/h1-3H2,(H2,8,14)(H,9,10,12,13)
InChIKeyBHOGNBABELRYBU-UHFFFAOYSA-N
XLogP0.33
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide (CID 114912668) is 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)Nc2nnns2)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide?
The InChIKey is BHOGNBABELRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS2/c8-4(14)7(2-1-3-7)5(13)9-6-10-11-12-15-6/h1-3H2,(H2,8,14)(H,9,10,12,13).
What are the key properties of 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide has a molecular weight of 243.32 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(thiatriazol-5-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 114912668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).