2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone

C18H16FN3OS2 — CID 110830457

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CNc2nnc(SCc3ccccc3)s2)cc1F
InChIInChI=1S/C18H16FN3OS2/c1-12-7-8-14(9-15(12)19)16(23)10-20-17-21-22-18(25-17)24-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyWQASTWGTTZMNMZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.57
Rot. Bonds7

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 110830457) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID110830457
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CNc2nnc(SCc3ccccc3)s2)cc1F
InChIInChI=1S/C18H16FN3OS2/c1-12-7-8-14(9-15(12)19)16(23)10-20-17-21-22-18(25-17)24-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyWQASTWGTTZMNMZ-UHFFFAOYSA-N
XLogP4.57
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
CID 110825257
1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829954
1-(3-bromo-4-methoxyphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110826055
3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828856
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone
CID 110830223
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110828718
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830554
4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827897

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone (CID 110830457) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone is Cc1ccc(C(=O)CNc2nnc(SCc3ccccc3)s2)cc1F.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is WQASTWGTTZMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c1-12-7-8-14(9-15(12)19)16(23)10-20-17-21-22-18(25-17)24-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 373.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 110830457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).