CID 3006031

1-methyl-1-phenyl-3-[[1-(2-pyridyl)ethylamino]carbamothioylamino]thiourea

Structural Information

Molecular Formula
C16H20N6S2
SMILES
CC(C1=CC=CC=N1)NNC(=S)NNC(=S)N(C)C2=CC=CC=C2
InChI
InChI=1S/C16H20N6S2/c1-12(14-10-6-7-11-17-14)18-19-15(23)20-21-16(24)22(2)13-8-4-3-5-9-13/h3-12,18H,1-2H3,(H,21,24)(H2,19,20,23)
InChIKey
LPKIPARMWPBQMQ-UHFFFAOYSA-N
Compound name
1-methyl-1-phenyl-3-[(1-pyridin-2-ylethylamino)carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.11908 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12636 178.2
[M+Na]+ 383.10830 180.2
[M-H]- 359.11180 183.1
[M+NH4]+ 378.15290 188.6
[M+K]+ 399.08224 174.3
[M+H-H2O]+ 343.11634 168.4
[M+HCOO]- 405.11728 192.0
[M+CH3COO]- 419.13293 224.5
[M+Na-2H]- 381.09375 181.3
[M]+ 360.11853 175.6
[M]- 360.11963 175.6
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.