Chemical ID: 3968366

CC1Cn2c3c(cc(cc3[nH]c2=S)Cl)CN1CC=C(C)C
Chemical ID:
3968366
Name [?]:
None
SMILES [?]:
CC1Cn2c3c(cc(cc3[nH]c2=S)Cl)CN1CC=C(C)C
InChi [?]:
InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:20,21,1,18,17,7,9,3,15,19,2,6,8,10,5,12,14,11,16,4,13/E:(1,2)/rA:21cCCCNCCCCCCNCSClCNCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s8;s6;s2s15;s16;s17;d18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20ClN3S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:2
ZAP Information [?]
Total:10.9451
Area:507.898
Solvation:-1.75238
Coulombic:-24.9043
Bond Count [?]
All:23
Single:18
Double:5
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:321.869
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.12
LogP (Chemaxon):4.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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