CID 3002362

Chembl434213

Structural Information

Molecular Formula
C12H19N3S2
SMILES
C[C@@H](C1CCCCC1)NC(=S)NC2=NC=CS2
InChI
InChI=1S/C12H19N3S2/c1-9(10-5-3-2-4-6-10)14-11(16)15-12-13-7-8-17-12/h7-10H,2-6H2,1H3,(H2,13,14,15,16)/t9-/m0/s1
InChIKey
YMIPFHHBIUGWRO-VIFPVBQESA-N
Compound name
1-[(1S)-1-cyclohexylethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

269.10205 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10933 159.0
[M+Na]+ 292.09127 162.5
[M-H]- 268.09477 162.9
[M+NH4]+ 287.13587 175.6
[M+K]+ 308.06521 158.0
[M+H-H2O]+ 252.09931 151.7
[M+HCOO]- 314.10025 168.7
[M+CH3COO]- 328.11590 197.2
[M+Na-2H]- 290.07672 157.2
[M]+ 269.10150 154.6
[M]- 269.10260 154.6
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.