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CAS 104208-13-1 1,3-Dimethyl-2-(2-thienyl)imidazolidine molecular structure lightbox
CAS RN: 104208-13-1

1,3-Dimethyl-2-(2-thienyl)imidazolidine

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  • Product code: ICTD2289
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104208-13-1 / 1,3-dimethyl-2-thiophen-2-ylimidazolidine

1,3-Dimethyl-2-(2-thienyl)imidazolidine | DTXSID30383919 | RefChem:218715

Standard CAS: 104208-13-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104208-13-1
Multi CAS
No
Molecular Formula
C9H14N2S
Molecular Weight
182.290000
Exact Mass
182.087770
SMILES
CN1CCN(C1C2=CC=CS2)C
InChI
InChI=1S/C9H14N2S/c1-10-5-6-11(2)9(10)8-4-3-7-12-8/h3-4,7,9H,5-6H2,1-2H3
InChIKey
HIHONCXGFIYIJX-UHFFFAOYSA-N
Synonyms
1,3-Dimethyl-2-(2-thienyl)imidazolidine DTXSID30383919 RefChem:218715 DTXCID50334943 679-799-9

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.32
TPSA
6.48

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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