2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide

C8H8F3N3OS — CID 162593868

IUPAC2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide
SMILESC=C(NC(SC)=C(C#N)C(N)=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3OS/c1-4(8(9,10)11)14-7(16-2)5(3-12)6(13)15/h14H,1H2,2H3,(H2,13,15)
InChIKeyXGNYCHPIWZWNFJ-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.24
Rot. Bonds4

About 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide

2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide (PubChem CID 162593868) has the molecular formula C8H8F3N3OS and a molecular weight of 251.23 g/mol. Its IUPAC name is 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide
PubChem CID162593868
Molecular FormulaC8H8F3N3OS
Molecular Weight251.23 g/mol
Exact Mass251.03
IUPAC Name2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide
SMILESC=C(NC(SC)=C(C#N)C(N)=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3OS/c1-4(8(9,10)11)14-7(16-2)5(3-12)6(13)15/h14H,1H2,2H3,(H2,13,15)
InChIKeyXGNYCHPIWZWNFJ-UHFFFAOYSA-N
XLogP1.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066
3,3,3-trifluoro-N-prop-1-en-2-ylprop-1-en-2-amine
CID 155263831
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
CID 144648833
2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
CID 123431574
(2,2-dicyano-1-methylsulfanylethenyl)cyanamide
CID 18753273
tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
CID 53253389
(E)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-cyano-3-(3-methoxypropylamino)prop-2-enamide
CID 20849747
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
(Z)-3-amino-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 70560556
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
CID 95929287

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide?
The IUPAC name of 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide (CID 162593868) is 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide?
The canonical SMILES for 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide is C=C(NC(SC)=C(C#N)C(N)=O)C(F)(F)F.
What is the InChIKey of 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide?
The InChIKey is XGNYCHPIWZWNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3OS/c1-4(8(9,10)11)14-7(16-2)5(3-12)6(13)15/h14H,1H2,2H3,(H2,13,15).
What are the key properties of 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide?
2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide has a molecular weight of 251.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide is sourced from PubChem (CID 162593868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).