Chemical ID: 3953962

CC1(Cc2ccccc2-c3n1c(nn3)SCC(=O)NCC=C)C
Chemical ID:
3953962
Name [?]:
None
SMILES [?]:
CC1(Cc2ccccc2-c3n1c(nn3)SCC(=O)NCC=C)C
InChi [?]:
InChI=1/C17H20N4OS/c1-4-9-18-14(22)11-23-16-20-19-15-13-8-6-5-7-12(13)10-17(2,3)21(15)16/h4-8H,1,9-11H2,2-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:22,1,23,21,6,7,5,8,20,3,16,4,9,17,10,12,2,19,14,13,11,18,15/E:(2,3)/rA:23nCCCCCCCCCCNCNNSCCONCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;s11;d12;d10s13;s12;s15;s16;d17;s17;s19;s20;d21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N4OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.9036
Area:534.874
Solvation:-2.46829
Coulombic:-35.74
Bond Count [?]
All:25
Single:18
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:328.433
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.3
LogP (Chemaxon):2.35

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Experimental Annotations

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Descriptor Annotations

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