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CAS 3460-55-7 4-CYANOPHENYLTHIOUREA molecular structure lightbox
CAS RN: 3460-55-7

4-CYANOPHENYLTHIOUREA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251202 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS3460-55-7
  • Purity/Analytical Methods: >99.0%
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3460-55-7 / (4-cyanophenyl)thiourea

Standard CAS: 3460-55-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3460-55-7
Multi CAS
No
Molecular Formula
C8H7N3S
Molecular Weight
177.230000
Exact Mass
177.036068
InChI
InChI=1S/C8H7N3S/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey
LFMJROANUIRGBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.57
TPSA
61.84

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
1.4
Consensus LogP
1.23
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-2.94

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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