5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C16H13F2N3OS2 — CID 40744632

IUPAC5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCc3cccc(F)c3F)s2)cc1
InChIInChI=1S/C16H13F2N3OS2/c1-22-12-7-5-11(6-8-12)19-15-20-21-16(24-15)23-9-10-3-2-4-13(17)14(10)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKWHWLIHEYXFTEZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.86
Rot. Bonds6

About 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 40744632) has the molecular formula C16H13F2N3OS2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID40744632
Molecular FormulaC16H13F2N3OS2
Molecular Weight365.43 g/mol
Exact Mass365.05
IUPAC Name5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCc3cccc(F)c3F)s2)cc1
InChIInChI=1S/C16H13F2N3OS2/c1-22-12-7-5-11(6-8-12)19-15-20-21-16(24-15)23-9-10-3-2-4-13(17)14(10)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKWHWLIHEYXFTEZ-UHFFFAOYSA-N
XLogP4.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692
5-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2589084
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932
2-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 1273457
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
N-(4-methoxyphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7778756
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
N-(4-ethylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 7891117
1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3401912
N-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9221326
5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 27919031

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 40744632) is 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(SCc3cccc(F)c3F)s2)cc1.
What is the InChIKey of 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KWHWLIHEYXFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS2/c1-22-12-7-5-11(6-8-12)19-15-20-21-16(24-15)23-9-10-3-2-4-13(17)14(10)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 365.43 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 40744632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).