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Chemical ID: 6199941
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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Experimental Annotations
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Descriptor Annotations
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