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CAS 12071-83-9 Propineb molecular structure lightbox
CAS RN: 12071-83-9

Propineb

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  • Product code: starshine_CAS12071-83-9
  • Purity/Analytical Methods: >99.0%
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12071-83-9 / zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate

Propylenebis(dithiocarbamic) acid | RefChem:1081001 | Carbamodithioic acid, (1-methyl-1,2-ethanediyl)bis-

Standard CAS: 12071-83-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
12071-83-9
Multi CAS
Yes
Molecular Formula
C5H8N2S4Zn
Molecular Weight
289.800000
Exact Mass
287.886175
SMILES
CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]
InChI
InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2
InChIKey
KKMLIVYBGSAJPM-UHFFFAOYSA-L
Synonyms
Propylenebis(dithiocarbamic) acid RefChem:1081001 Carbamodithioic acid, (1-methyl-1,2-ethanediyl)bis- 252-573-3 1-(dithiocarboxyamino)propan-2-ylcarbamodithioic acid

Physical Properties

Physical Description
White to yellowish solid; [Merck Index] Yellow solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.53
TPSA
24.06

LogP / Solubility

WLOGP
0.22
MLOGP
0.2
XLogP3
0.22
Consensus LogP
0.21
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-4.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning Danger
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H332: Harmful if inhaled [Warning Acute toxicity, inhalation] H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] Not Classified
Precautionary Statement Codes
P260, P261, P271, P272, P273, P280, P302+P352, P304+P340, P317, P319, P321, P333+P317, P362+P364, P391, and P501 P203, P260, P264, P270, P280, P318, P319, P405, and P501 P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501

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