CID 11281690

1-[(3,5-dichlorobenzothiophene-2-carbonyl)amino]-3-(2,3-dimethylphenyl)thiourea

Structural Information

Molecular Formula
C18H15Cl2N3OS2
SMILES
CC1=C(C(=CC=C1)NC(=S)NNC(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl)C
InChI
InChI=1S/C18H15Cl2N3OS2/c1-9-4-3-5-13(10(9)2)21-18(25)23-22-17(24)16-15(20)12-8-11(19)6-7-14(12)26-16/h3-8H,1-2H3,(H,22,24)(H2,21,23,25)
InChIKey
KDPCNMJTGDMBDH-UHFFFAOYSA-N
Compound name
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2,3-dimethylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.00336 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01064 193.8
[M+Na]+ 445.99258 203.8
[M-H]- 421.99608 201.6
[M+NH4]+ 441.03718 208.9
[M+K]+ 461.96652 194.8
[M+H-H2O]+ 406.00062 189.5
[M+HCOO]- 468.00156 200.0
[M+CH3COO]- 482.01721 203.6
[M+Na-2H]- 443.97803 193.2
[M]+ 423.00281 200.7
[M]- 423.00391 200.7
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.