5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C9H6ClN3S2 — CID 129373994

IUPAC5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(N=Cc2ccccc2Cl)s1
InChIInChI=1S/C9H6ClN3S2/c10-7-4-2-1-3-6(7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)
InChIKeyPDQQYRUYTIPAOI-UHFFFAOYSA-N
MW255.76 g/mol
LogP3.60
Rot. Bonds2

About 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 129373994) has the molecular formula C9H6ClN3S2 and a molecular weight of 255.76 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID129373994
Molecular FormulaC9H6ClN3S2
Molecular Weight255.76 g/mol
Exact Mass254.97
IUPAC Name5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(N=Cc2ccccc2Cl)s1
InChIInChI=1S/C9H6ClN3S2/c10-7-4-2-1-3-6(7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)
InChIKeyPDQQYRUYTIPAOI-UHFFFAOYSA-N
XLogP3.60
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 53.60
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

Benzaldehyde, o-chloro-, 3-thiosemicarbazone
CID 6864754
2,4-Dichlorobenzaldehyde thiosemicarbazone
CID 6871300
2,6-Dichlorobenzaldehyde thiosemicarbazone
CID 7245305
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
2-Chlorobenzaldehyde thiosemicarbazone
CID 700518
2-((3-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (3)
CID 122172764
2-((3,4-Dichlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (5)
CID 122172765
5-(Benzylidene-amino)-[1,4]thiadiazole-2-thiol
CID 10242632
1-(2,4-Dichlorobenzylidene) thiosemicarbazide
CID 668095
[(E)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea
CID 5711050
Benzaldehyde, 2-chloro-6-fluoro-, 3-thiosemicarbazone
CID 5559209

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 129373994) is 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(N=Cc2ccccc2Cl)s1.
What is the InChIKey of 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PDQQYRUYTIPAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3S2/c10-7-4-2-1-3-6(7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14).
What are the key properties of 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 255.76 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 129373994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).