phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine

C13H17N3OS — CID 65129508

IUPACphenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCCSCc1noc(C(N)c2ccccc2)n1
InChIInChI=1S/C13H17N3OS/c1-2-8-18-9-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h3-7,12H,2,8-9,14H2,1H3
InChIKeyPHGGYUOOUGFEGZ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.76
Rot. Bonds6

About phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine

phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 65129508) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Namephenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID65129508
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Namephenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCCCSCc1noc(C(N)c2ccccc2)n1
InChIInChI=1S/C13H17N3OS/c1-2-8-18-9-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h3-7,12H,2,8-9,14H2,1H3
InChIKeyPHGGYUOOUGFEGZ-UHFFFAOYSA-N
XLogP2.76
TPSA64.94 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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine;hydrochloride
CID 146064560
(R)-(3-benzyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine
CID 29272835
(1R)-3-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104904168
(1S)-2-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900136
(R)-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898673
N-methyl-1-phenyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65134246
(1R)-3-methylsulfanyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909461
4-[2-amino-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 65129613
(R)-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898781
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615
phenyl-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 62551887
(S)-phenyl-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 104898633

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 65129508) is phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine is CCCSCc1noc(C(N)c2ccccc2)n1.
What is the InChIKey of phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is PHGGYUOOUGFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-8-18-9-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h3-7,12H,2,8-9,14H2,1H3.
What are the key properties of phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine?
phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 263.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 65129508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).