Chemical ID: 6199941

c1ccc2c(c1)c(nc(n2)SCC#N)NCC3CCCO3
Chemical ID:
6199941
Name [?]:
2-[4-(tetrahydrofuran-2-ylmethylamino)quinazolin-2-yl]sulfanylacetonitrile
SMILES [?]:
c1ccc2c(c1)c(nc(n2)SCC#N)NCC3CCCO3
InChi [?]:
InChI=1/C15H16N4OS/c16-7-9-21-15-18-13-6-2-1-5-12(13)14(19-15)17-10-11-4-3-8-20-11/h1-2,5-6,11H,3-4,8-10H2,(H,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,6,3,13,20,12,16,17,5,4,7,9,14,15,10,8,21,11/rA:21cCCCCCCCNCNSCCNNCCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;t13;s7;s15;s16;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H16N4OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:9.57566
Area:518.734
Solvation:-3.39269
Coulombic:-35.2377
Bond Count [?]
All:23
Single:17
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:300.38
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.87
LogP (Chemaxon):2.71

Name Annotations

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Descriptor Annotations

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