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CAS 120-54-7 Dipentamethylenethiuram Tetrasulfide molecular structure lightbox
CAS RN: 120-54-7

Dipentamethylenethiuram Tetrasulfide

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250327 100g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20260425 25g In stock Shanghai Inquiry
Batchno.20250721 500g Out of stock Inquiry
  • Product code: ICTD0279
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120-54-7 / (piperidine-1-carbothioyltrisulfanyl) piperidine-1-carbodithioate

Dipentamethylenethiuram tetrasulfide | Bis(pentamethylene)thiuram tetrasulfide | Thiuram MT

Standard CAS: 120-54-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
120-54-7
Multi CAS
No
Molecular Formula
C12H20N2S6
Molecular Weight
384.700000
Exact Mass
383.995076
SMILES
C1CCN(CC1)C(=S)SSSSC(=S)N2CCCCC2
InChI
InChI=1S/C12H20N2S6/c15-11(13-7-3-1-4-8-13)17-19-20-18-12(16)14-9-5-2-6-10-14/h1-10H2
InChIKey
VNDRMZTXEFFQDR-UHFFFAOYSA-N
Synonyms
Dipentamethylenethiuram tetrasulfide Bis(pentamethylene)thiuram tetrasulfide Thiuram MT Tetrone A Nocceler TRA

Physical Properties

Physical Description
Other Solid; Dry Powder White to off-white powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
106.41
TPSA
6.48

LogP / Solubility

WLOGP
5.21
MLOGP
4.6
XLogP3
4.3
Consensus LogP
4.7
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (20.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H411 (24.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H413 (35%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501

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