cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane

C14H22CsF3N2S — CID 170619211

IUPACcesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane
SMILESC=C(C#N)/C=C(/CNSC(C)(C)C)C(=C)F.FCF.[CH3-].[Cs+]
InChIInChI=1S/C12H17FN2S.CH2F2.CH3.Cs/c1-9(7-14)6-11(10(2)13)8-15-16-12(3,4)5;2-1-3;;/h6,15H,1-2,8H2,3-5H3;1H2;1H3;/q;;-1;+1/b11-6-;;;
InChIKeyJFGNERDZNMEONE-QGUCZYQJSA-N
MW440.31 g/mol
LogP1.85
Rot. Bonds5

About cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane

cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane (PubChem CID 170619211) has the molecular formula C14H22CsF3N2S and a molecular weight of 440.31 g/mol. Its IUPAC name is cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane.

Molecular Properties

Compound Namecesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane
PubChem CID170619211
Molecular FormulaC14H22CsF3N2S
Molecular Weight440.31 g/mol
Exact Mass440.05
IUPAC Namecesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane
SMILESC=C(C#N)/C=C(/CNSC(C)(C)C)C(=C)F.FCF.[CH3-].[Cs+]
InChIInChI=1S/C12H17FN2S.CH2F2.CH3.Cs/c1-9(7-14)6-11(10(2)13)8-15-16-12(3,4)5;2-1-3;;/h6,15H,1-2,8H2,3-5H3;1H2;1H3;/q;;-1;+1/b11-6-;;;
InChIKeyJFGNERDZNMEONE-QGUCZYQJSA-N
XLogP1.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-bromo-N-tert-butylsulfanyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
CID 171086406
(E)-4-fluoro-2-methylidene-5-sulfanylidenehex-3-enenitrile
CID 123508505
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
(3E)-2-methylidene-4-[[[(1Z,3Z)-penta-1,3-dienyl]amino]methyl]hexa-3,5-dienenitrile
CID 144648972
5-fluoro-2-methylidenehexa-3,5-dienenitrile
CID 123637801
formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
CID 145007766
(2Z)-2-(1-fluoroethenyl)-N-methylpenta-2,4-dien-1-amine
CID 143114210
(3E)-4-acetyl-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142115713
3-fluoro-6-(methylamino)-2-methylidenehex-3-enenitrile
CID 123565240
2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid
CID 173399883
(E)-3-tert-butylsulfanyl-2,3-difluoroprop-2-enenitrile
CID 5364944
(7E)-4-fluoro-7-formyl-2,2-dimethyl-3-methylidenenona-4,7-dienenitrile
CID 143625149

Frequently Asked Questions

What is the IUPAC name of cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane?
The IUPAC name of cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane (CID 170619211) is cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane.
What is the SMILES notation for cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane?
The canonical SMILES for cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane is C=C(C#N)/C=C(/CNSC(C)(C)C)C(=C)F.FCF.[CH3-].[Cs+].
What is the InChIKey of cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane?
The InChIKey is JFGNERDZNMEONE-QGUCZYQJSA-N. The full InChI is InChI=1S/C12H17FN2S.CH2F2.CH3.Cs/c1-9(7-14)6-11(10(2)13)8-15-16-12(3,4)5;2-1-3;;/h6,15H,1-2,8H2,3-5H3;1H2;1H3;/q;;-1;+1/b11-6-;;;.
What are the key properties of cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane?
cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane has a molecular weight of 440.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;(3Z)-4-[(tert-butylsulfanylamino)methyl]-5-fluoro-2-methylidenehexa-3,5-dienenitrile;carbanide;difluoromethane is sourced from PubChem (CID 170619211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).