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Chemical ID: 6238628
Chemical ID:
6238628
Name [?]:
4-(4-chlorophenyl)-2-thioxo-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILES [?]:
c1cc(ccc1C2C3=C(CCCC3=O)NC(=S)N2)Cl
InChi [?]:
InChI=1/C14H13ClN2OS/c15-9-6-4-8(5-7-9)13-12-10(16-14(19)17-13)2-1-3-11(12)18/h4-7,13H,1-3H2,(H2,16,17,19)
InChi Info:
AuxInfo=1/1/N:11,10,12,1,5,2,4,6,3,9,13,8,7,16,19,15,18,14,17/E:(4,5)(6,7)/rA:19cCCCCCCCCCCCCCONCSNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;s11;s8s12;d13;s9;s15;d16;s7s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN2OS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.4779 |
Area: | 451.644 |
Solvation: | -1.81321 |
Coulombic: | -32.9211 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 292.785 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.4 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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