CID 3000837

[(2-chlorophenyl)amino]({4-[4-({[(2-chlorophenyl)amino]thioxomethyl}amino)-3-methylphenyl]-2-methylphenyl}amino)methane-1-thione

Structural Information

Molecular Formula
C28H24Cl2N4S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=S)NC3=CC=CC=C3Cl)C)NC(=S)NC4=CC=CC=C4Cl
InChI
InChI=1S/C28H24Cl2N4S2/c1-17-15-19(11-13-23(17)31-27(35)33-25-9-5-3-7-21(25)29)20-12-14-24(18(2)16-20)32-28(36)34-26-10-6-4-8-22(26)30/h3-16H,1-2H3,(H2,31,33,35)(H2,32,34,36)
InChIKey
HZWWUTDRFBZNPK-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-[4-[4-[(2-chlorophenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.082 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.089276 223.3
[M+Na]+ 573.071218 229.5
[M-H]- 549.074724 233.9
[M+NH4]+ 568.115823 229.4
[M+K]+ 589.045158 218.1
[M+H-H2O]+ 533.079260 215.1
[M+HCOO]- 595.080201 228.1
[M+CH3COO]- 609.095851 229.3
[M+Na-2H]- 571.056666 222.5
[M]+ 550.08145142 226.4
[M]- 550.08254858 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.