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

C8H5ClFN3S2 — CID 29062894

IUPAC5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(Nc2n[nH]c(=S)s2)cc1Cl
InChIInChI=1S/C8H5ClFN3S2/c9-5-3-4(1-2-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyKYPRCRDTSRWLCK-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.74
Rot. Bonds2

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

5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 29062894) has the molecular formula C8H5ClFN3S2 and a molecular weight of 261.73 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID29062894
Molecular FormulaC8H5ClFN3S2
Molecular Weight261.73 g/mol
Exact Mass260.96
IUPAC Name5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESFc1ccc(Nc2n[nH]c(=S)s2)cc1Cl
InChIInChI=1S/C8H5ClFN3S2/c9-5-3-4(1-2-6(5)10)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyKYPRCRDTSRWLCK-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 29062894) is 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is Fc1ccc(Nc2n[nH]c(=S)s2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KYPRCRDTSRWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3S2/c9-5-3-4(1-2-6(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-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(3-chloro-4-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-(3-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 29062894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).