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CAS 113269-21-9 3-(3,5-DIMETHYL-PHENYL)-2-MERCAPTO-3H-QUINAZOLIN-4-ONE molecular structure lightbox
CAS RN: 113269-21-9

3-(3,5-DIMETHYL-PHENYL)-2-MERCAPTO-3H-QUINAZOLIN-4-ONE

  • Product code: SSC-013427
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113269-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113269-21-9 / 3-(3,5-dimethylphenyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(3,5-Dimethyl-phenyl)-2-mercapto-3H-quinazolin-4-one | 3-(3,5-dimethylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one | 3-(3,5-Dimethylphenyl)-2-mercaptoquinazolin-4(3H)-one

Standard CAS: 113269-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113269-21-9
Multi CAS
No
Molecular Formula
C16H14N2OS
Molecular Weight
282.400000
Exact Mass
282.082684
SMILES
CC1=CC(=CC(=C1)N2C(=O)C3=CC=CC=C3NC2=S)C
InChI
InChI=1S/C16H14N2OS/c1-10-7-11(2)9-12(8-10)18-15(19)13-5-3-4-6-14(13)17-16(18)20/h3-9H,1-2H3,(H,17,20)
InChIKey
VXJYPZPVUGXPEI-UHFFFAOYSA-N
Synonyms
3-(3,5-Dimethyl-phenyl)-2-mercapto-3H-quinazolin-4-one 3-(3,5-dimethylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one 3-(3,5-Dimethylphenyl)-2-mercaptoquinazolin-4(3H)-one 3-(3,5-dimethylphenyl)-2-sulfanylidene-1H-quinazolin-4-one 3-(3,5-dimethylphenyl)-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.2
TPSA
37.79

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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