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

C10H10N2S4 — CID 139671641

IUPAC5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCSc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N2S4/c1-14-8-4-2-7(3-5-8)6-15-10-12-11-9(13)16-10/h2-5H,6H2,1H3,(H,11,13)
InChIKeyGUGXASDNQFUAHK-UHFFFAOYSA-N
MW286.47 g/mol
LogP4.21
Rot. Bonds4

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

5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671641) has the molecular formula C10H10N2S4 and a molecular weight of 286.47 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671641
Molecular FormulaC10H10N2S4
Molecular Weight286.47 g/mol
Exact Mass285.97
IUPAC Name5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCSc1ccc(CSc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N2S4/c1-14-8-4-2-7(3-5-8)6-15-10-12-11-9(13)16-10/h2-5H,6H2,1H3,(H,11,13)
InChIKeyGUGXASDNQFUAHK-UHFFFAOYSA-N
XLogP4.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671619
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
[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
5-[(2,4,6-trichlorophenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671640
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
1-ethyl-4-methylsulfanylbenzene
CID 142218139
5-(2-chloroethylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 160757550
ethane;5-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)disulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 170572399
5-[2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 21357250

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671641) is 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CSc1ccc(CSc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is GUGXASDNQFUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S4/c1-14-8-4-2-7(3-5-8)6-15-10-12-11-9(13)16-10/h2-5H,6H2,1H3,(H,11,13).
What are the key properties of 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 286.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylsulfanylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).