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

C9H7ClN2S3 — CID 888532

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H7ClN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKeySYOQAFMUNJKGFW-UHFFFAOYSA-N
MW274.82 g/mol
LogP4.15
Rot. Bonds3

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

5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 888532) has the molecular formula C9H7ClN2S3 and a molecular weight of 274.82 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID888532
Molecular FormulaC9H7ClN2S3
Molecular Weight274.82 g/mol
Exact Mass273.95
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C9H7ClN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKeySYOQAFMUNJKGFW-UHFFFAOYSA-N
XLogP4.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(((4-Chlorophenyl)methyl)thio)-1,3,4-thiadiazol-2-amine
CID 351887
5-(Benzylthio)-1,3,4-thiadiazole-2-thiol
CID 798021
5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 5129045
5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 716710
Carbamic acid, dimethylaminodithio-, p-chlorobenzyl ester
CID 3033265
(4-Chlorophenyl)methyl carbamodithioate
CID 153855742
5-[(2,6-Dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol
CID 2546202
5-(3-Chlorobenzylthio)-2-mercapto-1,3,4-thiadiazole
CID 2761374
5-Chloro-2-(4-chlorobenzylthio)-1,3,4-thiadiazole
CID 129825207
5-(4-chloro-2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 106519978
(4-chloro-3-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 107888996
(4-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 114861455

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 888532) is 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is SYOQAFMUNJKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 274.82 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 888532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).