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CAS 1768-59-8 1,4-Diphenyl-3-thiosemicarbazide molecular structure lightbox
CAS RN: 1768-59-8

1,4-Diphenyl-3-thiosemicarbazide

  • Product code: SSC-077370
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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: 5g
  • Available purity: ＞97%
  • 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 1768-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1768-59-8 / 1-anilino-3-phenylthiourea

Standard CAS: 1768-59-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1768-59-8
Multi CAS
No
Molecular Formula
C13H13N3S
Molecular Weight
243.330000
Exact Mass
243.083019
SMILES
C1=CC=C(C=C1)NC(=S)NNC2=CC=CC=C2
InChI
InChI=1S/C13H13N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H2,14,16,17)
InChIKey
VGIVYSWGHVFQRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
75.86
TPSA
36.09

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.4
Consensus LogP
3.02
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-2.07

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501

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