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

C9H6ClN3S2 — CID 10060936

IUPAC5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2ccc(Cl)cc2)s1
InChIInChI=1S/C9H6ClN3S2/c10-7-3-1-6(2-4-7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)/b11-5+
InChIKeyDUKBFSWBEKKLEQ-VZUCSPMQSA-N
MW255.76 g/mol
LogP3.60
Rot. Bonds2

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

5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 10060936) has the molecular formula C9H6ClN3S2 and a molecular weight of 255.76 g/mol. Its IUPAC name is 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID10060936
Molecular FormulaC9H6ClN3S2
Molecular Weight255.76 g/mol
Exact Mass254.97
IUPAC Name5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2ccc(Cl)cc2)s1
InChIInChI=1S/C9H6ClN3S2/c10-7-3-1-6(2-4-7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)/b11-5+
InChIKeyDUKBFSWBEKKLEQ-VZUCSPMQSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 10060936) is 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(/N=C/c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DUKBFSWBEKKLEQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H6ClN3S2/c10-7-3-1-6(2-4-7)5-11-8-12-13-9(14)15-8/h1-5H,(H,13,14)/b11-5+.
What are the key properties of 5-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(4-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-[(E)-(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 10060936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).