2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile

C15H10F3N5OS — CID 162374547

IUPAC2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile
SMILESCSC(NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)=C(C#N)C#N
InChIInChI=1S/C15H10F3N5OS/c1-25-13(11(6-19)7-20)21-8-9-2-4-10(5-3-9)12-22-14(24-23-12)15(16,17)18/h2-5,21H,8H2,1H3
InChIKeyNBICIGDIYOLNDV-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.47
Rot. Bonds5

About 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile

2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile (PubChem CID 162374547) has the molecular formula C15H10F3N5OS and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile
PubChem CID162374547
Molecular FormulaC15H10F3N5OS
Molecular Weight365.34 g/mol
Exact Mass365.06
IUPAC Name2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile
SMILESCSC(NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)=C(C#N)C#N
InChIInChI=1S/C15H10F3N5OS/c1-25-13(11(6-19)7-20)21-8-9-2-4-10(5-3-9)12-22-14(24-23-12)15(16,17)18/h2-5,21H,8H2,1H3
InChIKeyNBICIGDIYOLNDV-UHFFFAOYSA-N
XLogP3.47
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile with MolForge

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Related Compounds

(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326353
2-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135281400
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 135326288
2-(1-fluoroethoxy)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 142438590
1-(4-chlorophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 137366486
2-(oxetan-3-yl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 162483592
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile?
The IUPAC name of 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile (CID 162374547) is 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile?
The canonical SMILES for 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile is CSC(NCc1ccc(-c2noc(C(F)(F)F)n2)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile?
The InChIKey is NBICIGDIYOLNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5OS/c1-25-13(11(6-19)7-20)21-8-9-2-4-10(5-3-9)12-22-14(24-23-12)15(16,17)18/h2-5,21H,8H2,1H3.
What are the key properties of 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile?
2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile has a molecular weight of 365.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]methylidene]propanedinitrile is sourced from PubChem (CID 162374547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).