CID 3002890

N-phenyl-n'-[4-[cyclohexylamino-1,3,4-thiadiazole-5-yl]phenyl]thiourea

Structural Information

Molecular Formula
C21H23N5S2
SMILES
C1CCC(CC1)NC2=NN=C(S2)C3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C21H23N5S2/c27-20(22-16-7-3-1-4-8-16)23-18-13-11-15(12-14-18)19-25-26-21(28-19)24-17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2,(H,24,26)(H2,22,23,27)
InChIKey
QKQIZGGXAPREFQ-UHFFFAOYSA-N
Compound name
1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.1395 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14678 186.8
[M+Na]+ 432.12872 191.1
[M-H]- 408.13222 195.4
[M+NH4]+ 427.17332 196.0
[M+K]+ 448.10266 182.5
[M+H-H2O]+ 392.13676 177.4
[M+HCOO]- 454.13770 198.0
[M+CH3COO]- 468.15335 194.3
[M+Na-2H]- 430.11417 187.8
[M]+ 409.13895 182.2
[M]- 409.14005 182.2
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.