2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole

C20H20N2S3 — CID 70643926

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESC=Cc1ccc(CSc2nnc(SCc3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C20H20N2S3/c1-3-15-5-9-17(10-6-15)13-23-19-21-22-20(25-19)24-14-18-11-7-16(4-2)8-12-18/h3,5-12H,1,4,13-14H2,2H3
InChIKeyYGXRKFCNVSYEQF-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.33
Rot. Bonds8

About 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 70643926) has the molecular formula C20H20N2S3 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID70643926
Molecular FormulaC20H20N2S3
Molecular Weight384.60 g/mol
Exact Mass384.08
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESC=Cc1ccc(CSc2nnc(SCc3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C20H20N2S3/c1-3-15-5-9-17(10-6-15)13-23-19-21-22-20(25-19)24-14-18-11-7-16(4-2)8-12-18/h3,5-12H,1,4,13-14H2,2H3
InChIKeyYGXRKFCNVSYEQF-UHFFFAOYSA-N
XLogP6.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis[(4-ethenylphenyl)methylsulfanyl]benzene
CID 14745002
2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 47124469
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607
2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
CID 71406063
4-[4-[[5-[(4-ethenylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]-2-[[hydroxymethyl(dimethoxy)silyl]methylsulfanylmethyl]-2-methylpentanoic acid
CID 58571526
1-ethenyl-4-(ethoxysulfanylmethyl)benzene
CID 175319601
2-[(4-chlorophenyl)methylsulfanyl]-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole
CID 853221
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
1-ethenyl-4-ethylbenzene;pyrrolidine
CID 174791153
1-ethenyl-4-propan-2-ylbenzene;1-ethyl-4-methylbenzene;hydrate
CID 142132949
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 70643926) is 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole is C=Cc1ccc(CSc2nnc(SCc3ccc(CC)cc3)s2)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is YGXRKFCNVSYEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S3/c1-3-15-5-9-17(10-6-15)13-23-19-21-22-20(25-19)24-14-18-11-7-16(4-2)8-12-18/h3,5-12H,1,4,13-14H2,2H3.
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 384.60 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 70643926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).