3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate

C7H11F3N2S — CID 134093243

IUPAC3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(\SCCC(F)=C(F)F)N(C)C
InChIInChI=1S/C7H11F3N2S/c1-12(2)7(11)13-4-3-5(8)6(9)10/h11H,3-4H2,1-2H3/b11-7-
InChIKeySGCHJWFXFOLNOW-XFFZJAGNSA-N
MW212.24 g/mol
LogP2.68
Rot. Bonds3

About 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate

3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate (PubChem CID 134093243) has the molecular formula C7H11F3N2S and a molecular weight of 212.24 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate
PubChem CID134093243
Molecular FormulaC7H11F3N2S
Molecular Weight212.24 g/mol
Exact Mass212.06
IUPAC Name3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(\SCCC(F)=C(F)F)N(C)C
InChIInChI=1S/C7H11F3N2S/c1-12(2)7(11)13-4-3-5(8)6(9)10/h11H,3-4H2,1-2H3/b11-7-
InChIKeySGCHJWFXFOLNOW-XFFZJAGNSA-N
XLogP2.68
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
CID 175727421
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[[(2R)-oxolan-2-yl]methoxy]ethyl N,N-dimethylcarbamimidothioate
CID 97060416
carbamimidoyl N,N-dimethylcarbamimidothioate
CID 55291171
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
CID 149152534
hexadecyl N,N-diethylcarbamimidothioate
CID 53437353
potassium N-cyano-1-(3,4,4-trifluorobut-3-enylsulfanyl)methanimidothioate
CID 23712022
prop-2-enyl N-carbamimidoyl-N-methylcarbamimidothioate
CID 173402457
octyl N,N-diacetylcarbamimidothioate
CID 157107542
butyl N-(dimethylcarbamoyl)carbamimidothioate
CID 173453179
5-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid
CID 174812076

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate (CID 134093243) is 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate is [H]/N=C(\SCCC(F)=C(F)F)N(C)C.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate?
The InChIKey is SGCHJWFXFOLNOW-XFFZJAGNSA-N. The full InChI is InChI=1S/C7H11F3N2S/c1-12(2)7(11)13-4-3-5(8)6(9)10/h11H,3-4H2,1-2H3/b11-7-.
What are the key properties of 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate?
3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate has a molecular weight of 212.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 134093243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).