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CAS 100185-53-3 2-(Methylthio)-5,6-dihydropyrimidin-4(1H)-one molecular structure lightbox
CAS RN: 100185-53-3

2-(Methylthio)-5,6-dihydropyrimidin-4(1H)-one

  • Product code: SSC-000591
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 100185-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 4 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Hong Kong Inquiry

100185-53-3 / 2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one

2-(Methylthio)-5,6-dihydropyrimidin-4(1H)-one | MFCD19224225 | 4(3H)-Pyrimidinone, 5,6-dihydro-2-(methylthio)-

Standard CAS: 100185-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100185-53-3
Multi CAS
No
Molecular Formula
C5H8N2OS
Molecular Weight
144.200000
Exact Mass
144.035734
SMILES
CSC1=NCCC(=O)N1
InChI
InChI=1S/C5H8N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H2,1H3,(H,6,7,8)
InChIKey
MZBYNRXWZKXNMZ-UHFFFAOYSA-N
Synonyms
2-(Methylthio)-5,6-dihydropyrimidin-4(1H)-one MFCD19224225 4(3H)-Pyrimidinone, 5,6-dihydro-2-(methylthio)- 2-methylsulfanyl-4,5-dihydro-1H-pyrimidin-6-one 2-Methylthio-5,6-dihydro-4(1H)-pyrimidinon

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.58
TPSA
41.46

LogP / Solubility

WLOGP
0.23
MLOGP
0.19
XLogP3
-0.1
Consensus LogP
0.11
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-3.44

Drug-likeness / Medicinal Chemistry

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

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