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CAS 2740-98-9 Thiourea, N-methyl-N’-1-naphthalenyl- molecular structure lightbox
CAS RN: 2740-98-9

Thiourea, N-methyl-N’-1-naphthalenyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260603 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2740-98-9
  • Purity/Analytical Methods: >99.0%
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2740-98-9 / 1-methyl-3-naphthalen-1-ylthiourea

Standard CAS: 2740-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2740-98-9
Multi CAS
No
Molecular Formula
C12H12N2S
Molecular Weight
216.300000
Exact Mass
216.072120
SMILES
CNC(=S)NC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C12H12N2S/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,13,14,15)
InChIKey
VNYCNEZSUHRXMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
69.23
TPSA
24.06

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
2.1
Consensus LogP
2.43
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.08

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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