2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

C9H14N4OS — CID 106526291

IUPAC2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCN(C)CCc1noc(CSCC#N)n1
InChIInChI=1S/C9H14N4OS/c1-13(2)5-3-8-11-9(14-12-8)7-15-6-4-10/h3,5-7H2,1-2H3
InChIKeyVCVROMWLCGSPBZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.93
Rot. Bonds6

About 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile

2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (PubChem CID 106526291) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
PubChem CID106526291
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
SMILESCN(C)CCc1noc(CSCC#N)n1
InChIInChI=1S/C9H14N4OS/c1-13(2)5-3-8-11-9(14-12-8)7-15-6-4-10/h3,5-7H2,1-2H3
InChIKeyVCVROMWLCGSPBZ-UHFFFAOYSA-N
XLogP0.93
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570848
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525652
2-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525636
2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115345512
5-(cyanomethylsulfanylmethyl)-1,2,4-oxadiazole-3-carboxamide
CID 106527834
2-[[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106526891
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106850703
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 104677069
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 115345411
3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 115347282
2-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525240
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 103792256

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The IUPAC name of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile (CID 106526291) is 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The canonical SMILES for 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is CN(C)CCc1noc(CSCC#N)n1.
What is the InChIKey of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
The InChIKey is VCVROMWLCGSPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-13(2)5-3-8-11-9(14-12-8)7-15-6-4-10/h3,5-7H2,1-2H3.
What are the key properties of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile?
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile has a molecular weight of 226.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile is sourced from PubChem (CID 106526291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).