CID 981714

1-phenyl-3-[4-(phenylcarbamothioylamino)phenyl]thiourea

Structural Information

Molecular Formula
C20H18N4S2
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C20H18N4S2/c25-19(21-15-7-3-1-4-8-15)23-17-11-13-18(14-12-17)24-20(26)22-16-9-5-2-6-10-16/h1-14H,(H2,21,23,25)(H2,22,24,26)
InChIKey
CUUPMTYGTPOVMV-UHFFFAOYSA-N
Compound name
1-phenyl-3-[4-(phenylcarbamothioylamino)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

378.0973 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10458 181.6
[M+Na]+ 401.08652 185.4
[M-H]- 377.09002 189.5
[M+NH4]+ 396.13112 192.2
[M+K]+ 417.06046 176.4
[M+H-H2O]+ 361.09456 172.4
[M+HCOO]- 423.09550 196.7
[M+CH3COO]- 437.11115 189.7
[M+Na-2H]- 399.07197 185.7
[M]+ 378.09675 178.1
[M]- 378.09785 178.1
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

patents stripe