Chemical ID: 6736964

c1ccc(cc1)n2c(=O)c3cc(ccc3[nH]c2=S)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue