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

C9H7BrN2S3 — CID 139671619

IUPAC5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2ccc(Br)cc2)s1
InChIInChI=1S/C9H7BrN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKeyYJLTUZKWVDIUBD-UHFFFAOYSA-N
MW319.27 g/mol
LogP4.26
Rot. Bonds3

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

5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671619) has the molecular formula C9H7BrN2S3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671619
Molecular FormulaC9H7BrN2S3
Molecular Weight319.27 g/mol
Exact Mass317.90
IUPAC Name5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2ccc(Br)cc2)s1
InChIInChI=1S/C9H7BrN2S3/c10-7-3-1-6(2-4-7)5-14-9-12-11-8(13)15-9/h1-4H,5H2,(H,11,13)
InChIKeyYJLTUZKWVDIUBD-UHFFFAOYSA-N
XLogP4.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 54.26
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-iodophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671631
5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671641
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2735523
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671640
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
[2,6-dimethyl-4-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]-phosphorosomethanone
CID 138630627
5-(methoxymethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 166046358
6-[(4-bromophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 22332506
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
3-[(4-bromophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678727

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671619) is 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCc2ccc(Br)cc2)s1.
What is the InChIKey of 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YJLTUZKWVDIUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S3/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-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 319.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).