4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C7H6N4S2 — CID 6899180

IUPAC4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cccs1
InChIInChI=1S/C7H6N4S2/c12-7-10-8-5-11(7)9-4-6-2-1-3-13-6/h1-5H,(H,10,12)/b9-4+
InChIKeyXBULCVWEOXXQDW-RUDMXATFSA-N
MW210.29 g/mol
LogP1.88
Rot. Bonds2

About 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6899180) has the molecular formula C7H6N4S2 and a molecular weight of 210.29 g/mol. Its IUPAC name is 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6899180
Molecular FormulaC7H6N4S2
Molecular Weight210.29 g/mol
Exact Mass210.00
IUPAC Name4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1cccs1
InChIInChI=1S/C7H6N4S2/c12-7-10-8-5-11(7)9-4-6-2-1-3-13-6/h1-5H,(H,10,12)/b9-4+
InChIKeyXBULCVWEOXXQDW-RUDMXATFSA-N
XLogP1.88
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6899180) is 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1cccs1.
What is the InChIKey of 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XBULCVWEOXXQDW-RUDMXATFSA-N. The full InChI is InChI=1S/C7H6N4S2/c12-7-10-8-5-11(7)9-4-6-2-1-3-13-6/h1-5H,(H,10,12)/b9-4+.
What are the key properties of 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 210.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6899180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).