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CAS 301157-29-9 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea molecular structure lightbox
CAS RN: 301157-29-9

1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250618 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS301157-29-9
  • Purity/Analytical Methods: >99.0%
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301157-29-9 / 1-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea

Standard CAS: 301157-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
301157-29-9
Multi CAS
No
Molecular Formula
C18H14N4O3S
Molecular Weight
366.400000
Exact Mass
366.078661
InChI
InChI=1S/C18H14N4O3S/c23-22(24)15-8-4-5-13(11-15)17-10-9-16(25-17)12-19-21-18(26)20-14-6-2-1-3-7-14/h1-12H,(H2,20,21,26)/b19-12+
InChIKey
CQAZDAVDFAYGFS-XDHOZWIPSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
104.19
TPSA
92.7

LogP / Solubility

WLOGP
4.18
MLOGP
3.69
XLogP3
4
Consensus LogP
3.96
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.99

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
2.5

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