2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile

C16H15F3N4S — CID 156805531

IUPAC2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile
SMILESCSC(=C(C#N)C#N)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H15F3N4S/c1-24-15(12(10-20)11-21)23-8-6-22(7-9-23)14-4-2-13(3-5-14)16(17,18)19/h2-5H,6-9H2,1H3
InChIKeyBZWYXPOAGXIAEM-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.45
Rot. Bonds3

About 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile

2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile (PubChem CID 156805531) has the molecular formula C16H15F3N4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile
PubChem CID156805531
Molecular FormulaC16H15F3N4S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile
SMILESCSC(=C(C#N)C#N)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H15F3N4S/c1-24-15(12(10-20)11-21)23-8-6-22(7-9-23)14-4-2-13(3-5-14)16(17,18)19/h2-5H,6-9H2,1H3
InChIKeyBZWYXPOAGXIAEM-UHFFFAOYSA-N
XLogP3.45
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
2,2,3,3,4,4,4-heptafluoro-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 91745165
2-cyano-N-(dimethylaminomethylidene)-3-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]but-2-enethioamide
CID 91287317
N-propyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103275
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4614489
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113078761
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile (CID 156805531) is 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile is CSC(=C(C#N)C#N)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile?
The InChIKey is BZWYXPOAGXIAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4S/c1-24-15(12(10-20)11-21)23-8-6-22(7-9-23)14-4-2-13(3-5-14)16(17,18)19/h2-5H,6-9H2,1H3.
What are the key properties of 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile?
2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile has a molecular weight of 352.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanyl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 156805531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).