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

C8H5ClN2S2 — CID 5129045

IUPAC5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKeyNGMTZWFKSLNRMT-UHFFFAOYSA-N
MW228.73 g/mol
LogP3.52
Rot. Bonds1

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

5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 5129045) has the molecular formula C8H5ClN2S2 and a molecular weight of 228.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID5129045
Molecular FormulaC8H5ClN2S2
Molecular Weight228.73 g/mol
Exact Mass227.96
IUPAC Name5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKeyNGMTZWFKSLNRMT-UHFFFAOYSA-N
XLogP3.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
2-((4-Chlorobenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (4)
CID 10060936
5-(4-Chlorophenyl)-1,3,4-thiadiazol-2(3h)-one
CID 289184
5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 716710
3-(4-Chlorophenyl)-1,4,2-dithiazole-5-thione
CID 15576037
5-[(4-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 3523443
5-{[(4-Chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
CID 888532
5-(3-Chlorobenzylthio)-2-mercapto-1,3,4-thiadiazole
CID 2761374
6-(4-chlorophenyl)-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 16663548
6-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-thione
CID 71733332
benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate
CID 74766042
5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 106519978

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione (CID 5129045) is 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NGMTZWFKSLNRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2S2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12).
What are the key properties of 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 228.73 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 5129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).