N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine

C13H17N3OS — CID 66347106

IUPACN-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2ncon2)c1
InChIInChI=1S/C13H17N3OS/c1-10(2)14-7-11-4-3-5-12(6-11)18-8-13-15-9-17-16-13/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyCHIPGQARTTUOOU-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.86
Rot. Bonds6

About N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine

N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 66347106) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID66347106
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2ncon2)c1
InChIInChI=1S/C13H17N3OS/c1-10(2)14-7-11-4-3-5-12(6-11)18-8-13-15-9-17-16-13/h3-6,9-10,14H,7-8H2,1-2H3
InChIKeyCHIPGQARTTUOOU-UHFFFAOYSA-N
XLogP2.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 66349047
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349053
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (CID 66347106) is N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCc2ncon2)c1.
What is the InChIKey of N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is CHIPGQARTTUOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(2)14-7-11-4-3-5-12(6-11)18-8-13-15-9-17-16-13/h3-6,9-10,14H,7-8H2,1-2H3.
What are the key properties of N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 263.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66347106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).