2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C12H14N2S3 — CID 54320433

IUPAC2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SC(C)c2ccc(C)cc2)s1
InChIInChI=1S/C12H14N2S3/c1-8-4-6-10(7-5-8)9(2)16-12-14-13-11(15-3)17-12/h4-7,9H,1-3H3
InChIKeySRGGYBYWRGEVTB-UHFFFAOYSA-N
MW282.46 g/mol
LogP4.42
Rot. Bonds4

About 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 54320433) has the molecular formula C12H14N2S3 and a molecular weight of 282.46 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID54320433
Molecular FormulaC12H14N2S3
Molecular Weight282.46 g/mol
Exact Mass282.03
IUPAC Name2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SC(C)c2ccc(C)cc2)s1
InChIInChI=1S/C12H14N2S3/c1-8-4-6-10(7-5-8)9(2)16-12-14-13-11(15-3)17-12/h4-7,9H,1-3H3
InChIKeySRGGYBYWRGEVTB-UHFFFAOYSA-N
XLogP4.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1,2-bis(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820386
2-methylsulfanyl-5-propan-2-ylsulfanyl-1,3,4-thiadiazole
CID 20588041
2-(4-methylphenyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 3555790
5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 93005579
5-[1-(4-aminophenyl)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737460
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 64650448
2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
CID 4020982
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382763
2-methylsulfanyl-5-[1-(1-phenyltriazol-4-yl)ethylsulfanyl]-1,3,4-thiadiazole
CID 71970035
(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7820525
N-(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2668647
1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine
CID 115382840

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 54320433) is 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SC(C)c2ccc(C)cc2)s1.
What is the InChIKey of 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is SRGGYBYWRGEVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S3/c1-8-4-6-10(7-5-8)9(2)16-12-14-13-11(15-3)17-12/h4-7,9H,1-3H3.
What are the key properties of 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 282.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 54320433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).