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

C14H17N3OS2 — CID 78609816

IUPACN-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1
InChIInChI=1S/C14H17N3OS2/c1-10-4-6-11(7-5-10)15-13-16-17-14(20-13)19-9-12-3-2-8-18-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyIULOGTSSJMNMFX-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.86
Rot. Bonds5

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

N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 78609816) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID78609816
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC NameN-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1
InChIInChI=1S/C14H17N3OS2/c1-10-4-6-11(7-5-10)15-13-16-17-14(20-13)19-9-12-3-2-8-18-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyIULOGTSSJMNMFX-UHFFFAOYSA-N
XLogP3.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2617331
N-(3-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 15945209
N-(3-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674210
N-(2-fluorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2588571
N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40843550
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
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 1301810
N-[(4-methoxyphenyl)methyl]-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9476088
5-[[(2R)-oxan-2-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 51923364
5-[(2-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46670484
N-(4-methylphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873883

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 78609816) is N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SCC3CCCO3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IULOGTSSJMNMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-10-4-6-11(7-5-10)15-13-16-17-14(20-13)19-9-12-3-2-8-18-12/h4-7,12H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 307.44 g/mol, XLogP of 3.86, 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-(oxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 78609816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).