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CAS 14901-16-7 1-PHENYL-3-(2-THIAZOLYL)-2-THIOUREA molecular structure lightbox
CAS RN: 14901-16-7

1-PHENYL-3-(2-THIAZOLYL)-2-THIOUREA

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Batchno.20250423 5mg Out of stock Inquiry
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  • Product code: starshine_CAS14901-16-7
  • Purity/Analytical Methods: >99.0%
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14901-16-7 / 1-phenyl-3-(1,3-thiazol-2-yl)thiourea

Standard CAS: 14901-16-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14901-16-7
Multi CAS
No
Molecular Formula
C10H9N3S2
Molecular Weight
235.300000
Exact Mass
235.023790
SMILES
C1=CC=C(C=C1)NC(=S)NC2=NC=CS2
InChI
InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)
InChIKey
GCZZOZBWAZHCAN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.4
TPSA
36.95

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.4
Consensus LogP
2.65
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.06

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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