CID 6320556

Chembl178043

Structural Information

Molecular Formula
C19H25N3OS
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)NC(=S)NCC)C
InChI
InChI=1S/C19H25N3OS/c1-5-15-13(4)21-18(23)17(22-19(24)20-6-2)16(15)11-14-9-7-8-12(3)10-14/h7-10H,5-6,11H2,1-4H3,(H,21,23)(H2,20,22,24)
InChIKey
GUBDMTBMJBTZHX-UHFFFAOYSA-N
Compound name
1-ethyl-3-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

343.17184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17912 182.9
[M+Na]+ 366.16106 190.1
[M-H]- 342.16456 187.2
[M+NH4]+ 361.20566 195.0
[M+K]+ 382.13500 182.7
[M+H-H2O]+ 326.16910 174.4
[M+HCOO]- 388.17004 198.9
[M+CH3COO]- 402.18569 216.8
[M+Na-2H]- 364.14651 181.5
[M]+ 343.17129 184.3
[M]- 343.17239 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.