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Chemical ID: 4387604
Chemical ID:
4387604
Name [?]:
1-butyl-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILES [?]:
CCCCn1c2c(c(=S)nc1c3ccccc3)CCCC2
InChi [?]:
InChI=1/C18H22N2S/c1-2-3-13-20-16-12-8-7-11-15(16)18(21)19-17(20)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,15,14,16,19,20,13,17,18,21,4,12,7,6,11,8,10,5,9/E:(5,6)(9,10)/rA:21nCCCCNCCCSNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s8;s5d10;s11;s12;d13;s14;d15;d12s16;s7;s18;s19;s6s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.96 |
Area: | 484.075 |
Solvation: | -1.1419 |
Coulombic: | -15.6013 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.6 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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