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Chemical ID: 6736964
Chemical ID:
6736964
Name [?]:
6-chloro-3-phenyl-2-thioxo-1H-quinazolin-4-one
SMILES [?]:
c1ccc(cc1)n2c(=O)c3cc(ccc3[nH]c2=S)Cl
InChi [?]:
InChI=1/C14H9ClN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,14,11,12,4,10,15,8,17,19,16,7,9,18/E:(2,3)(4,5)/rA:19nCCCCCCNCOCCCCCCNCSCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s7s16;d17;s12;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9ClN2OS |
All Atoms: | 28 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53967 |
Area: | 449.117 |
Solvation: | -1.68826 |
Coulombic: | -30.9676 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 288.753 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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