CAS RN: 116567-17-0
N-(3-BROMOPHENYL)HYDRAZINECARBOTHIOAMIDE
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- Product code: starshine_CAS116567-17-0
- Purity/Analytical Methods: >99.0%
116567-17-0 / 1-amino-3-(3-bromophenyl)thiourea
N-(3-bromophenyl)hydrazinecarbothioamide | 1-amino-3-(3-bromophenyl)thiourea | 3-amino-1-(3-bromophenyl)thiourea
Basic Information
CAS
116567-17-0
Multi CAS
No
Molecular Formula
C7H8BrN3S
Molecular Weight
246.130000
Exact Mass
244.962230
SMILES
C1=CC(=CC(=C1)Br)NC(=S)NN
InChI
InChI=1S/C7H8BrN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
MAPPIIPCKZAUDC-UHFFFAOYSA-N
Synonyms
N-(3-bromophenyl)hydrazinecarbothioamide
1-amino-3-(3-bromophenyl)thiourea
3-amino-1-(3-bromophenyl)thiourea
Hydrazinecarbothioamide, N-(3-bromophenyl)-
CHEMBL3286595
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
57.69
TPSA
50.08
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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