CID 3003548

Chembl144198

Structural Information

Molecular Formula
C16H15N3S2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=S)NC3=NC=CS3
InChI
InChI=1S/C16H15N3S2/c1-11(18-15(20)19-16-17-9-10-21-16)13-8-4-6-12-5-2-3-7-14(12)13/h2-11H,1H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKey
XVKLOVMGHAKLPI-NSHDSACASA-N
Compound name
1-[(1S)-1-naphthalen-1-ylethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

313.07074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07802 166.9
[M+Na]+ 336.05996 175.4
[M-H]- 312.06346 173.3
[M+NH4]+ 331.10456 183.4
[M+K]+ 352.03390 168.4
[M+H-H2O]+ 296.06800 160.0
[M+HCOO]- 358.06894 181.1
[M+CH3COO]- 372.08459 177.9
[M+Na-2H]- 334.04541 170.0
[M]+ 313.07019 169.0
[M]- 313.07129 169.0
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.