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CAS 4041-95-6 1,3-Di-tert-butyl-2-thiourea molecular structure lightbox
CAS RN: 4041-95-6

1,3-Di-tert-butyl-2-thiourea

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260322 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS4041-95-6
  • Purity/Analytical Methods: >99.0%
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4041-95-6 / 1,3-ditert-butylthiourea

Standard CAS: 4041-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4041-95-6
Multi CAS
No
Molecular Formula
C9H20N2S
Molecular Weight
188.340000
Exact Mass
188.134720
InChI
InChI=1S/C9H20N2S/c1-8(2,3)10-7(12)11-9(4,5)6/h1-6H3,(H2,10,11,12)
InChIKey
LTMHEXFMSAISLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
58.38
TPSA
24.06

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.42

Drug-likeness / Medicinal Chemistry

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

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