CID 3003546

Chembl146061

Structural Information

Molecular Formula
C17H17N3S2
SMILES
CC1=CSC(=N1)NC(=S)N[C@@H](C)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C17H17N3S2/c1-11-10-22-17(18-11)20-16(21)19-12(2)14-9-5-7-13-6-3-4-8-15(13)14/h3-10,12H,1-2H3,(H2,18,19,20,21)/t12-/m0/s1
InChIKey
ACIJRUFDQJLQDX-LBPRGKRZSA-N
Compound name
1-(4-methyl-1,3-thiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

327.0864 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09368 171.7
[M+Na]+ 350.07562 180.4
[M-H]- 326.07912 178.2
[M+NH4]+ 345.12022 187.8
[M+K]+ 366.04956 173.2
[M+H-H2O]+ 310.08366 164.7
[M+HCOO]- 372.08460 185.4
[M+CH3COO]- 386.10025 182.5
[M+Na-2H]- 348.06107 173.5
[M]+ 327.08585 174.5
[M]- 327.08695 174.5
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.