CID 3003556

Chembl341894

Structural Information

Molecular Formula
C21H19N3S2
SMILES
CC1=C2C(=CC=C1)SC(=N2)NC(=S)N[C@H](C)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H19N3S2/c1-13-7-5-12-18-19(13)23-21(26-18)24-20(25)22-14(2)16-11-6-9-15-8-3-4-10-17(15)16/h3-12,14H,1-2H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKey
RNZXVTQXFACCIH-CQSZACIVSA-N
Compound name
1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

377.10205 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10933 183.2
[M+Na]+ 400.09127 192.3
[M-H]- 376.09477 190.3
[M+NH4]+ 395.13587 198.4
[M+K]+ 416.06521 184.3
[M+H-H2O]+ 360.09931 176.4
[M+HCOO]- 422.10025 195.6
[M+CH3COO]- 436.11590 193.3
[M+Na-2H]- 398.07672 186.3
[M]+ 377.10150 186.9
[M]- 377.10260 186.9
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.