CID 3000833

1-[2-methyl-4-[3-methyl-4-(m-tolylcarbamothioylamino)phenyl]phenyl]-3-(m-tolyl)thiourea

Structural Information

Molecular Formula
C30H30N4S2
SMILES
CC1=CC(=CC=C1)NC(=S)NC2=C(C=C(C=C2)C3=CC(=C(C=C3)NC(=S)NC4=CC=CC(=C4)C)C)C
InChI
InChI=1S/C30H30N4S2/c1-19-7-5-9-25(15-19)31-29(35)33-27-13-11-23(17-21(27)3)24-12-14-28(22(4)18-24)34-30(36)32-26-10-6-8-20(2)16-26/h5-18H,1-4H3,(H2,31,33,35)(H2,32,34,36)
InChIKey
UBEKUKGZRJTEOG-UHFFFAOYSA-N
Compound name
1-[2-methyl-4-[3-methyl-4-[(3-methylphenyl)carbamothioylamino]phenyl]phenyl]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1912 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.19848 220.5
[M+Na]+ 533.18042 225.0
[M-H]- 509.18392 231.3
[M+NH4]+ 528.22502 226.4
[M+K]+ 549.15436 214.4
[M+H-H2O]+ 493.18846 209.7
[M+HCOO]- 555.18940 233.3
[M+CH3COO]- 569.20505 226.6
[M+Na-2H]- 531.16587 219.6
[M]+ 510.19065 219.8
[M]- 510.19175 219.8
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.