5-anilino-3H-1,3,4-thiadiazole-2-thione

C8H7N3S2 — CID 707055

IUPAC5-anilino-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccccc2)s1
InChIInChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
InChIKeyBOJLJKMUGYYKCZ-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.94
Rot. Bonds2

About 5-anilino-3H-1,3,4-thiadiazole-2-thione

5-anilino-3H-1,3,4-thiadiazole-2-thione (PubChem CID 707055) has the molecular formula C8H7N3S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 5-anilino-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-anilino-3H-1,3,4-thiadiazole-2-thione
PubChem CID707055
Molecular FormulaC8H7N3S2
Molecular Weight209.30 g/mol
Exact Mass209.01
IUPAC Name5-anilino-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccccc2)s1
InChIInChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
InChIKeyBOJLJKMUGYYKCZ-UHFFFAOYSA-N
XLogP2.94
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bismuthiol II
CID 1810543
5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525
Mls002920655
CID 1268736
5-(4-Chloroanilino)-1,3,4-thiadiazole-2(3H)-thione
CID 2730993
5-[(3-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 4962085
5-((4-Methylphenyl)amino)-1,3,4-thiadiazole-2(3H)-thione
CID 707007
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
1,2-dihydro-1-phenyl-3H-1,2,4-triazole-3-thione
CID 3034318
5-(2,4-Dimethyl-phenylamino)-[1,3,4]thiadiazole-2-thiol
CID 696254
5-[(2-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 696247
5-(2-Fluoro-phenylamino)-[1,3,4]thiadiazole-2-thiol
CID 707038
5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
CID 2731552

Frequently Asked Questions

What is the IUPAC name of 5-anilino-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-anilino-3H-1,3,4-thiadiazole-2-thione (CID 707055) is 5-anilino-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-anilino-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-anilino-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Nc2ccccc2)s1.
What is the InChIKey of 5-anilino-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is BOJLJKMUGYYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12).
What are the key properties of 5-anilino-3H-1,3,4-thiadiazole-2-thione?
5-anilino-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 209.30 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 707055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).