2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole

C12H12N2S2 — CID 78765242

IUPAC2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCC=Cc2ccccc2)s1
InChIInChI=1S/C12H12N2S2/c1-10-13-14-12(16-10)15-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
InChIKeyJJPDBKMVEDFUFT-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.65
Rot. Bonds4

About 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole

2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole (PubChem CID 78765242) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole
PubChem CID78765242
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCC=Cc2ccccc2)s1
InChIInChI=1S/C12H12N2S2/c1-10-13-14-12(16-10)15-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
InChIKeyJJPDBKMVEDFUFT-UHFFFAOYSA-N
XLogP3.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Bis(benzylsulfanyl)-1,3,4-thiadiazole
CID 562783
1,3,4-Thiadiazole, 2,2'-[1,2-phenylenebis(methylenethio)]bis[5-methyl-
CID 5249998
4-Fluorobenzyl 5-methyl-1,3,4-thiadiazol-2-yl sulfide
CID 573249
2-[(Mesitylmethyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
CID 583826
5-Benzylsulfanylmethyl-[1,3,4]thiadiazol-2-ylamine
CID 649673
2,2'-[1,3-Phenylenebis(methylenethio)]bis(5-methyl-1,3,4-thiadiazole)
CID 2174324
2-(Benzhydrylsulfinylmethyl)-5-methyl-1,3,4-thiadiazole
CID 137657067
5-(Diphenylmethylthio)-2-methyl-1,3,4-thiadiazole
CID 673915
2-Benzylsulfanyl-5-methyl-1,3,4-thiadiazole
CID 5158218
2-Methylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 13586968
2,5-Bis(cinnamylsulfanyl)-1,3,4-thiadiazole
CID 1811396
2-Benzylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 139221780

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole (CID 78765242) is 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole is Cc1nnc(SCC=Cc2ccccc2)s1.
What is the InChIKey of 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is JJPDBKMVEDFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-10-13-14-12(16-10)15-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole?
2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 248.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-phenylprop-2-enylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 78765242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).