5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione

C9H7N3S2 — CID 10242632

IUPAC5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2ccccc2)s1
InChIInChI=1S/C9H7N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-6H,(H,12,13)/b10-6+
InChIKeyNQTMKHUWXOYDOY-UXBLZVDNSA-N
MW221.31 g/mol
LogP2.95
Rot. Bonds2

About 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 10242632) has the molecular formula C9H7N3S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID10242632
Molecular FormulaC9H7N3S2
Molecular Weight221.31 g/mol
Exact Mass221.01
IUPAC Name5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2ccccc2)s1
InChIInChI=1S/C9H7N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-6H,(H,12,13)/b10-6+
InChIKeyNQTMKHUWXOYDOY-UXBLZVDNSA-N
XLogP2.95
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
Benzaldehyde Thiosemicarbazone
CID 5711036
2-((2-Fluorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (2)
CID 71653550
2-((4-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (4)
CID 10060936
[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
Terephthalaldehyde dithiosemicarbazone
CID 9555944
[(Z)-benzylideneamino]thiourea
CID 5374647
2-((3-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (3)
CID 122172764
2-((4-(Tert-butyl)benzylidene)amino)-5-mercapto-1,3,4-thiadiazole (8)
CID 122172767
1-[(Z)-benzylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 71655799
4-{[(1E)-phenylmethylene]amino}-4H-1,2,4-triazole-3-thiol
CID 6858603
5-Phenyl-1,2,4-triazine-3(2H)-thione
CID 3037083

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 10242632) is 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(/N=C/c2ccccc2)s1.
What is the InChIKey of 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NQTMKHUWXOYDOY-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H7N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-6H,(H,12,13)/b10-6+.
What are the key properties of 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 221.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-benzylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 10242632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).