CID 3005201

Nsc681631

Structural Information

Molecular Formula
C18H22N6OS3
SMILES
C1CCC(CC1)NC(=S)NC2=NC(=CS2)C(=O)NNC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C18H22N6OS3/c25-15(23-24-17(27)20-13-9-5-2-6-10-13)14-11-28-18(21-14)22-16(26)19-12-7-3-1-4-8-12/h2,5-6,9-12H,1,3-4,7-8H2,(H,23,25)(H2,20,24,27)(H2,19,21,22,26)
InChIKey
ICIOLENURHFNRO-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3-[4-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1017 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10898 188.6
[M+Na]+ 457.09092 189.5
[M-H]- 433.09442 193.3
[M+NH4]+ 452.13552 196.9
[M+K]+ 473.06486 180.9
[M+H-H2O]+ 417.09896 180.3
[M+HCOO]- 479.09990 194.3
[M+CH3COO]- 493.11555 193.8
[M+Na-2H]- 455.07637 190.5
[M]+ 434.10115 181.4
[M]- 434.10225 181.4
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.