3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate

C14H14F3N3OS — CID 134122540

IUPAC3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccc(C/N=C(/NC#N)SCCC(F)=C(F)F)cc1
InChIInChI=1S/C14H14F3N3OS/c1-21-11-4-2-10(3-5-11)8-19-14(20-9-18)22-7-6-12(15)13(16)17/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyGJXRDAMTSNMXFB-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.82
Rot. Bonds6

About 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate

3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate (PubChem CID 134122540) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
PubChem CID134122540
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccc(C/N=C(/NC#N)SCCC(F)=C(F)F)cc1
InChIInChI=1S/C14H14F3N3OS/c1-21-11-4-2-10(3-5-11)8-19-14(20-9-18)22-7-6-12(15)13(16)17/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyGJXRDAMTSNMXFB-UHFFFAOYSA-N
XLogP3.82
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
3,4,4-trifluorobut-3-enyl N'-(4-chlorophenyl)-N-cyanocarbamimidothioate
CID 134087779
1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 172855072
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide
CID 20803122
N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088896
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690863
N'-[[N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]carbamimidoyl chloride
CID 166825471

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate (CID 134122540) is 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate is COc1ccc(C/N=C(/NC#N)SCCC(F)=C(F)F)cc1.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?
The InChIKey is GJXRDAMTSNMXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-21-11-4-2-10(3-5-11)8-19-14(20-9-18)22-7-6-12(15)13(16)17/h2-5H,6-8H2,1H3,(H,19,20).
What are the key properties of 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate?
3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate has a molecular weight of 329.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 134122540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).