CID 4602643

62638-88-4

Structural Information

Molecular Formula
C16H15N5OS2
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)CSC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H15N5OS2/c22-14(20-21-15(23)17-11-6-2-1-3-7-11)10-24-16-18-12-8-4-5-9-13(12)19-16/h1-9H,10H2,(H,18,19)(H,20,22)(H2,17,21,23)
InChIKey
HZFIVEZQXYBDQZ-UHFFFAOYSA-N
Compound name
1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.0718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07908 173.6
[M+Na]+ 380.06102 180.7
[M-H]- 356.06452 177.1
[M+NH4]+ 375.10562 185.8
[M+K]+ 396.03496 172.8
[M+H-H2O]+ 340.06906 166.1
[M+HCOO]- 402.07000 186.5
[M+CH3COO]- 416.08565 182.6
[M+Na-2H]- 378.04647 178.1
[M]+ 357.07125 174.2
[M]- 357.07235 174.2
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.