5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione

C10H6N4S4 — CID 58836284

IUPAC5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(-c3n[nH]c(=S)s3)cc2)s1
InChIInChI=1S/C10H6N4S4/c15-9-13-11-7(17-9)5-1-2-6(4-3-5)8-12-14-10(16)18-8/h1-4H,(H,13,15)(H,14,16)
InChIKeyXCPBJMKNIYVQQC-UHFFFAOYSA-N
MW310.45 g/mol
LogP4.05
Rot. Bonds2

About 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione

5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 58836284) has the molecular formula C10H6N4S4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID58836284
Molecular FormulaC10H6N4S4
Molecular Weight310.45 g/mol
Exact Mass309.95
IUPAC Name5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(-c3n[nH]c(=S)s3)cc2)s1
InChIInChI=1S/C10H6N4S4/c15-9-13-11-7(17-9)5-1-2-6(4-3-5)8-12-14-10(16)18-8/h1-4H,(H,13,15)(H,14,16)
InChIKeyXCPBJMKNIYVQQC-UHFFFAOYSA-N
XLogP4.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
5-Phenyl-1,3,4-thiadiazol-2(3H)-one
CID 212277
5-(4-Fluorophenyl)-1,3,4-thiadiazole-2-thiol
CID 4583895
5-((4-Vinylbenzyl)thio)-1,3,4-thiadiazole-2(3H)-thione
CID 22556397
5-(3-Fluorophenyl)-1,3,4-thiadiazole-2(3H)-thione
CID 23007048
5-(2-fluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 23007085
2,3-Dihydro-6-phenyl-1,2,4-triazolo(3,4-b)-1,3,4-thiadiazole-3-thione
CID 5376796
5-(p-tolyl)-1,3,4-thiadiazole-2(3H)-thione
CID 13330411
Phenyl-1,3,4-thiadiazoline
CID 91370268
5-[2-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
CID 18707973
5-(2,6-difluorophenyl)-3H-1,3,4-thiadiazole-2-thione
CID 18708673
5-[4-(trifluoromethyl)phenyl]-3H-1,3,4-thiadiazole-2-thione
CID 18709109

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione (CID 58836284) is 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(-c2ccc(-c3n[nH]c(=S)s3)cc2)s1.
What is the InChIKey of 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XCPBJMKNIYVQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4S4/c15-9-13-11-7(17-9)5-1-2-6(4-3-5)8-12-14-10(16)18-8/h1-4H,(H,13,15)(H,14,16).
What are the key properties of 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione?
5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 310.45 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)phenyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 58836284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).