CID 3005200

Nsc681630

Structural Information

Molecular Formula
C19H24N6OS3
SMILES
C1CCC(CC1)NC(=S)NC2=NC(=CS2)C(=O)NNC(=S)NCC3=CC=CC=C3
InChI
InChI=1S/C19H24N6OS3/c26-16(24-25-17(27)20-11-13-7-3-1-4-8-13)15-12-29-19(22-15)23-18(28)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,24,26)(H2,20,25,27)(H2,21,22,23,28)
InChIKey
SLPDUWREUUGTTF-UHFFFAOYSA-N
Compound name
1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.11737 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.12465 191.9
[M+Na]+ 471.10659 192.4
[M-H]- 447.11009 196.4
[M+NH4]+ 466.15119 199.8
[M+K]+ 487.08053 183.7
[M+H-H2O]+ 431.11463 183.5
[M+HCOO]- 493.11557 197.4
[M+CH3COO]- 507.13122 196.8
[M+Na-2H]- 469.09204 193.6
[M]+ 448.11682 185.0
[M]- 448.11792 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.