CAS RN: 113899-66-4
THIOUREA-13C
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: starshine_CAS113899-66-4
- Purity/Analytical Methods: >99.0%
113899-66-4 / diamino(113C)methanethione
Thiourea-13C | DTXSID80480200 | RefChem:385527
Basic Information
CAS
113899-66-4
Multi CAS
No
Molecular Formula
CH4N2S
Molecular Weight
77.120000
Exact Mass
77.012874
SMILES
[13C](=S)(N)N
InChI
InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)/i1+1
InChIKey
UMGDCJDMYOKAJW-OUBTZVSYSA-N
Synonyms
Thiourea-13C
DTXSID80480200
RefChem:385527
DTXCID80431010
623-950-3
Computed Properties
Structural Parameters
Heavy atom count
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
20.97
TPSA
52.04
LogP / Solubility
WLOGP
-0.81
MLOGP
-0.73
XLogP3
-0.8
Consensus LogP
-0.78
Log S (ESOL)
0.2
Class (ESOL)
Highly soluble
Log S (Ali)
0.4
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.52
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-3.76
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
Customers Also Viewed
-
KouMine N-oxide
- CAS RN: 113900-75-7
- Product Code: starshine_CAS113900-75-7
- Purity/Analytical method: >99.0%
-
2,2-DiMethyl-3-(2-Methyl-1-propenyl)cyclopropanecarbohydrazide
- CAS RN: 113904-76-0
- Product Code: SSC-013878
-
2-Phenoxybenzoicacid-[(5-methyl-2-furanyl)methylene]hydrazide
- CAS RN: 113906-27-7
- Product Code: SSC-013879
-
-
Tematropium
- CAS RN: 113932-41-5
- Product Code: starshine_CAS113932-41-5
- Purity/Analytical method: >99.0%
-
1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
- CAS RN: 113934-31-9
- Product Code: starshine_CAS113934-31-9
- Purity/Analytical method: >99.0%
![CAS 113906-27-7 2-Phenoxybenzoicacid-[(5-methyl-2-furanyl)methylene]hydrazide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113906-27-7.gif)
