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

C15H19N3OS2 — CID 6915253

IUPACN-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1
InChIInChI=1S/C15H19N3OS2/c1-11-5-7-12(8-6-11)16-14-17-18-15(21-14)20-10-13-4-2-3-9-19-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyPGOLDYUZTIUVRM-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.25
Rot. Bonds5

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

N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 6915253) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID6915253
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameN-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1
InChIInChI=1S/C15H19N3OS2/c1-11-5-7-12(8-6-11)16-14-17-18-15(21-14)20-10-13-4-2-3-9-19-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17)
InChIKeyPGOLDYUZTIUVRM-UHFFFAOYSA-N
XLogP4.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 6915253) is N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCC3CCCCO3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PGOLDYUZTIUVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-11-5-7-12(8-6-11)16-14-17-18-15(21-14)20-10-13-4-2-3-9-19-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,17).
What are the key properties of N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 321.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 6915253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).