CID 3000835

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

Structural Information

Molecular Formula
C32H34N4O2S2
SMILES
CCOC1=CC=C(C=C1)NC(=S)NC2=C(C=C(C=C2)C3=CC(=C(C=C3)NC(=S)NC4=CC=C(C=C4)OCC)C)C
InChI
InChI=1S/C32H34N4O2S2/c1-5-37-27-13-9-25(10-14-27)33-31(39)35-29-17-7-23(19-21(29)3)24-8-18-30(22(4)20-24)36-32(40)34-26-11-15-28(16-12-26)38-6-2/h7-20H,5-6H2,1-4H3,(H2,33,35,39)(H2,34,36,40)
InChIKey
LEJNDVUJFQWAGU-UHFFFAOYSA-N
Compound name
1-(4-ethoxyphenyl)-3-[4-[4-[(4-ethoxyphenyl)carbamothioylamino]-3-methylphenyl]-2-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.21234 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.21962 234.6
[M+Na]+ 593.20156 237.2
[M-H]- 569.20506 244.8
[M+NH4]+ 588.24616 237.6
[M+K]+ 609.17550 227.9
[M+H-H2O]+ 553.20960 222.8
[M+HCOO]- 615.21054 247.1
[M+CH3COO]- 629.22619 262.6
[M+Na-2H]- 591.18701 233.6
[M]+ 570.21179 236.8
[M]- 570.21289 236.8
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.