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CAS 645-48-7 1-Phenyl-3-thiosemicarbazide molecular structure lightbox
CAS RN: 645-48-7

1-Phenyl-3-thiosemicarbazide

  • Product code: SSC-174244
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 645-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

645-48-7 / anilinothiourea

Standard CAS: 645-48-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
645-48-7
Multi CAS
No
Molecular Formula
C7H9N3S
Molecular Weight
167.230000
Exact Mass
167.051718
InChI
InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
InChIKey
JDXKTOBMLZLCSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
49.99
TPSA
50.08

LogP / Solubility

WLOGP
0.85
MLOGP
0.74
XLogP3
0.7
Consensus LogP
0.76
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-3.14

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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