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CAS 27079-29-4 2-(3-METHOXYCARBONYLTHIOUREIDO)ANILINE molecular structure lightbox
CAS RN: 27079-29-4

2-(3-METHOXYCARBONYLTHIOUREIDO)ANILINE

  • Product code: SSC-125781
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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: 0.25g
  • 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 27079-29-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

27079-29-4 / methyl N-[(2-aminophenyl)carbamothioyl]carbamate

Standard CAS: 27079-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27079-29-4
Multi CAS
No
Molecular Formula
C9H11N3O2S
Molecular Weight
225.270000
Exact Mass
225.057198
SMILES
COC(=O)NC(=S)NC1=CC=CC=C1N
InChI
InChI=1S/C9H11N3O2S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10/h2-5H,10H2,1H3,(H2,11,12,13,15)
InChIKey
YTGVAKDRFRGYAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.62
TPSA
76.38

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.6
Consensus LogP
1.36
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-3.16

Drug-likeness / Medicinal Chemistry

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

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