5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione

C8H5BrClN3S2 — CID 2731284

IUPAC5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C8H5BrClN3S2/c9-4-1-2-6(5(10)3-4)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyPDLWGHPIRMZZAU-UHFFFAOYSA-N
MW322.64 g/mol
LogP4.36
Rot. Bonds2

About 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione

5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2731284) has the molecular formula C8H5BrClN3S2 and a molecular weight of 322.64 g/mol. Its IUPAC name is 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID2731284
Molecular FormulaC8H5BrClN3S2
Molecular Weight322.64 g/mol
Exact Mass320.88
IUPAC Name5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(Nc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C8H5BrClN3S2/c9-4-1-2-6(5(10)3-4)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14)
InChIKeyPDLWGHPIRMZZAU-UHFFFAOYSA-N
XLogP4.36
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.64
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 696247
5-(4-bromo-3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 65438145
5-(2-chloro-5-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 107529142
5-(2-bromo-6-chloro-4-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 107613719
N-(4-bromo-2-chlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2731285
1-(4-Bromo-2-chlorophenyl)thiourea
CID 43168183
1-(4-Bromo-2-chlorophenyl)-2-chloroguanidine
CID 68148431
2-Bromo-1-(4-bromo-2-chlorophenyl)guanidine
CID 68148977
1,3,4-Thiadiazole-2(3H)-thione, 5-[(2,5-dichlorophenyl)amino]-
CID 12317281
5-[(4-Bromophenyl)amino]-1,3,4-thiadiazole-2(3H)-thione
CID 12438157
5-(2,4-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 12438160
4-(4-bromo-2-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 17370886

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione (CID 2731284) is 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(Nc2ccc(Br)cc2Cl)s1.
What is the InChIKey of 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PDLWGHPIRMZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN3S2/c9-4-1-2-6(5(10)3-4)11-7-12-13-8(14)15-7/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 322.64 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2731284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).