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CAS 1429755-57-6 (E)-N’-(2-cyano-4-(3-(1-hydroxy-2-methylpropan-2-yl)thioureido)phenyl)-N,N-dimethylformimidamide molecular structure lightbox
CAS RN: 1429755-57-6

(E)-N’-(2-cyano-4-(3-(1-hydroxy-2-methylpropan-2-yl)thioureido)phenyl)-N,N-dimethylformimidamide

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  • Product code: starshine_CAS1429755-57-6
  • Purity/Analytical Methods: >99.0%
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1429755-57-6 / 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

Standard CAS: 1429755-57-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1429755-57-6
Multi CAS
No
Molecular Formula
C15H21N5OS
Molecular Weight
319.400000
Exact Mass
319.146681
SMILES
CC(C)(CO)NC(=S)NC1=CC(=C(C=C1)N=CN(C)C)C#N
InChI
InChI=1S/C15H21N5OS/c1-15(2,9-21)19-14(22)18-12-5-6-13(11(7-12)8-16)17-10-20(3)4/h5-7,10,21H,9H2,1-4H3,(H2,18,19,22)
InChIKey
VNKYLVIITITJCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
93.52
TPSA
83.68

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
0.8
Consensus LogP
1.42
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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