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CAS 1060817-54-0 5-(Chloromethyl)-4-isopropyl-1,2,3-thiadiazole molecular structure lightbox
CAS RN: 1060817-54-0

5-(Chloromethyl)-4-isopropyl-1,2,3-thiadiazole

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Batchno.20251008 250mg Out of stock Inquiry
  • Product code: LINC898017
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1060817-54-0 / 5-(chloromethyl)-4-propan-2-ylthiadiazole

5-(chloromethyl)-4-isopropyl-1,2,3-thiadiazole | 5-(chloromethyl)-4-propan-2-ylthiadiazole | MFCD11053980

Standard CAS: 1060817-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060817-54-0
Multi CAS
No
Molecular Formula
C6H9ClN2S
Molecular Weight
176.670000
Exact Mass
176.017497
SMILES
CC(C)C1=C(SN=N1)CCl
InChI
InChI=1S/C6H9ClN2S/c1-4(2)6-5(3-7)10-9-8-6/h4H,3H2,1-2H3
InChIKey
JNDHFJBHXNJEER-UHFFFAOYSA-N
Synonyms
5-(chloromethyl)-4-isopropyl-1,2,3-thiadiazole 5-(chloromethyl)-4-propan-2-ylthiadiazole MFCD11053980 5-(chloromethyl)-4-(propan-2-yl)-1,2,3-thiadiazole 1,2,3-thiadiazole, 5-(chloromethyl)-4-(1-methylethyl)-

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.56
TPSA
25.78

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2
Consensus LogP
2.17
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.09

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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