Chemical ID: 4504224

Cc1cc(c(c(c1)C=C(C#N)C(=S)N)C)Cn2ccc(n2)C(F)(F)F
Chemical ID:
4504224
Name [?]:
2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-prop-2-enethioamide
SMILES [?]:
Cc1cc(c(c(c1)C=C(C#N)C(=S)N)C)Cn2ccc(n2)C(F)(F)F
InChi [?]:
InChI=1/C17H15F3N4S/c1-10-5-12(7-13(8-21)16(22)25)11(2)14(6-10)9-24-4-3-15(23-24)17(18,19)20/h3-7H,9H2,1-2H3,(H2,22,25)
InChi Info:
AuxInfo=1/1/N:1,15,19,18,7,3,8,10,16,2,5,6,9,4,20,12,22,23,24,25,11,14,21,17,13/E:(18,19,20)/rA:25nCCCCCCCCCCNCSNCCNCCCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;t10;s9;d12;s12;s5;s4;s16;s17;d18;s19;s17d20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15F3N4S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.6499
Area:546.778
Solvation:-3.01955
Coulombic:-45.1251
Bond Count [?]
All:26
Single:18
Double:7
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:364.389
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:3.39
LogP (Chemaxon):4.14

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Descriptor Annotations

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