5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione

C8H5ClFN3S2 — CID 61469831

IUPAC5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Nc2n[nH]c(=S)s2)ccc1Cl
InChIInChI=1S/C8H5ClFN3S2/c9-5-2-1-4(3-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyOKOFKADBQRXVQF-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.74
Rot. Bonds2

About 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione

5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 61469831) has the molecular formula C8H5ClFN3S2 and a molecular weight of 261.73 g/mol. Its IUPAC name is 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID61469831
Molecular FormulaC8H5ClFN3S2
Molecular Weight261.73 g/mol
Exact Mass260.96
IUPAC Name5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1cc(Nc2n[nH]c(=S)s2)ccc1Cl
InChIInChI=1S/C8H5ClFN3S2/c9-5-2-1-4(3-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyOKOFKADBQRXVQF-UHFFFAOYSA-N
XLogP3.74
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-3-fluoroanilino)-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

Related Compounds

1,3,4-Thiadiazole-2(3H)-thione, 5-anilino-
CID 707055
5-(4-Chloroanilino)-1,3,4-thiadiazole-2(3H)-thione
CID 2730993
5-[(3-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 4962085
3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
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-Fluorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 2818752
5-[(3-Fluorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 2818751
5-(4-Chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione
CID 14472449
4-Chloro-2-fluorophenyl dithiocarbamic acid
CID 19850349
5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 29062894
methyl N-(4-chloro-3-fluorophenyl)-N'-iodocarbamimidothioate
CID 173827235

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 61469831) is 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is Fc1cc(Nc2n[nH]c(=S)s2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OKOFKADBQRXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3S2/c9-5-2-1-4(3-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 261.73 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 61469831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).