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CAS 63980-78-9 1-DODECYL-3-PHENYL-2-THIOUREA molecular structure lightbox
CAS RN: 63980-78-9

1-DODECYL-3-PHENYL-2-THIOUREA

  • Product code: SSC-173764
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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 63980-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

63980-78-9 / 1-dodecyl-3-phenylthiourea

Standard CAS: 63980-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63980-78-9
Multi CAS
No
Molecular Formula
C19H32N2S
Molecular Weight
320.500000
Exact Mass
320.228620
InChI
InChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H2,20,21,22)
InChIKey
UXXVTHRQMWWTIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
12
H-bond acceptors
1
H-bond donors
2
Molar refractivity
102.51
TPSA
24.06

LogP / Solubility

WLOGP
5.89
MLOGP
5.2
XLogP3
6.6
Consensus LogP
5.9
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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