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

C9H5Cl2N3S2 — CID 122172765

IUPAC5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H5Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-12-8-13-14-9(15)16-8/h1-4H,(H,14,15)/b12-4+
InChIKeyHPIXMSFOPJQVES-UUILKARUSA-N
MW290.20 g/mol
LogP4.26
Rot. Bonds2

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

5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 122172765) has the molecular formula C9H5Cl2N3S2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID122172765
Molecular FormulaC9H5Cl2N3S2
Molecular Weight290.20 g/mol
Exact Mass288.93
IUPAC Name5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(/N=C/c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C9H5Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-12-8-13-14-9(15)16-8/h1-4H,(H,14,15)/b12-4+
InChIKeyHPIXMSFOPJQVES-UUILKARUSA-N
XLogP4.26
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 54.26
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'}

Analyze 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 122172765) is 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(/N=C/c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is HPIXMSFOPJQVES-UUILKARUSA-N. The full InChI is InChI=1S/C9H5Cl2N3S2/c10-6-2-1-5(3-7(6)11)4-12-8-13-14-9(15)16-8/h1-4H,(H,14,15)/b12-4+.
What are the key properties of 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 290.20 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3,4-dichlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 122172765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).