N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

C13H15N3OS — CID 79276959

IUPACN-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H15N3OS/c1-2-8-14-9-13-15-12(16-17-13)10-18-11-6-4-3-5-7-11/h2-7,14H,1,8-10H2
InChIKeyRANFFFCJAQQYSZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.64
Rot. Bonds7

About N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 79276959) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID79276959
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H15N3OS/c1-2-8-14-9-13-15-12(16-17-13)10-18-11-6-4-3-5-7-11/h2-7,14H,1,8-10H2
InChIKeyRANFFFCJAQQYSZ-UHFFFAOYSA-N
XLogP2.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66145752
N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276679
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276390
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66068042
5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142038
2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 66066618

Frequently Asked Questions

What is the IUPAC name of N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 79276959) is N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(CSc2ccccc2)no1.
What is the InChIKey of N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is RANFFFCJAQQYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-8-14-9-13-15-12(16-17-13)10-18-11-6-4-3-5-7-11/h2-7,14H,1,8-10H2.
What are the key properties of N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 261.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 79276959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).