N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

C15H19N3O2S2 — CID 4812120

IUPACN-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1
InChIInChI=1S/C15H19N3O2S2/c1-19-12-7-5-11(6-8-12)16-14-17-18-15(22-14)21-10-13-4-2-3-9-20-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyKWHNHOWGGYNRSX-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.95
Rot. Bonds6

About N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 4812120) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID4812120
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC NameN-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1
InChIInChI=1S/C15H19N3O2S2/c1-19-12-7-5-11(6-8-12)16-14-17-18-15(22-14)21-10-13-4-2-3-9-20-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyKWHNHOWGGYNRSX-UHFFFAOYSA-N
XLogP3.95
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-5-(2-oxanylmethylthio)-1,3,4-thiadiazol-2-amine
CID 16196311
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(4-methoxyphenyl)urea
CID 3238317
1-(4-Methoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 4622855
N-(4-methoxyphenyl)-N'-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 4622858
1-(2-Methoxyphenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 1965168
Mls000758482
CID 331795
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-methoxyphenyl)acetamide
CID 698766
1-(4-Ethoxyphenyl)-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 881180
2-[[5-(4-Methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2617545
N-(5-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)pentanamide
CID 3336954
N-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 4881390
N-(4-methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 16032678

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 4812120) is N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KWHNHOWGGYNRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-19-12-7-5-11(6-8-12)16-14-17-18-15(22-14)21-10-13-4-2-3-9-20-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 337.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4812120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).