Chemical ID: 6186311

CCCCNC(=S)N1CCn2cccc2C1c3cccnc3
Chemical ID:
6186311
Name [?]:
N-butyl-5-(3-pyridyl)-1,4-diazabicyclo[4.3.0]nona-6,8-diene-4-carbothioamide
SMILES [?]:
CCCCNC(=S)N1CCn2cccc2C1c3cccnc3
InChi [?]:
InChI=1/C17H22N4S/c1-2-3-9-19-17(22)21-12-11-20-10-5-7-15(20)16(21)14-6-4-8-18-13-14/h4-8,10,13,16H,2-3,9,11-12H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,2,3,19,13,18,14,20,4,12,10,9,22,17,15,16,6,21,5,11,8,7/rA:22cCCCCNCSNCCNCCCCCCCCCNC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;s11d14;s8s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:10.0622
Area:499.059
Solvation:-2.41428
Coulombic:-30.9546
Bond Count [?]
All:24
Single:18
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:314.45
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:2.97
LogP (Chemaxon):2.53

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Descriptor Annotations

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