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

C15H19N3OS2 — CID 15945209

IUPACN-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1
InChIInChI=1S/C15H19N3OS2/c1-11-5-4-6-12(9-11)16-14-17-18-15(21-14)20-10-13-7-2-3-8-19-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyOJDODSHGHIABNJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.25
Rot. Bonds5

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

N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 15945209) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID15945209
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC NameN-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1
InChIInChI=1S/C15H19N3OS2/c1-11-5-4-6-12(9-11)16-14-17-18-15(21-14)20-10-13-7-2-3-8-19-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17)
InChIKeyOJDODSHGHIABNJ-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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Related Compounds

N-(3-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674210
N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 78609816
N-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2617331
N-(2-fluorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2588571
N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2589170
N-cyclohexyl-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40626052
5-(2-aminoethylsulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 94695298
N-cyclohexyl-3-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46683331
N-(3-methylphenyl)-5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 31837240
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476088
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46639720

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 15945209) is N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1.
What is the InChIKey of N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OJDODSHGHIABNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-11-5-4-6-12(9-11)16-14-17-18-15(21-14)20-10-13-7-2-3-8-19-13/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,16,17).
What are the key properties of N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(3-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-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 15945209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).