Thiobutabarbital-d5

CAT: 0926-PXB96547-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-PXB96547-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1189965-47-6

Smiles

CCC (C) C1 (C (=O) NC (=S) NC1=O) CC

Molecular Formula

C10H16N2O2S

Molecular Weight

233.34 g/mol

Controlled

Yes

Chemical Information

Thiobutabarbital-d5

CAS Number	1189965-47-6
PubChem CID	46783066
IUPAC Name	5-butan-2-yl-5-(1,1,2,2,2-pentadeuterioethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Molecular Formula	C10H16N2O2S
Molecular Weight	233.34
XLogP	2.2
Topological Polar Surface Area	90.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	295

SMILES

[2H]C([2H])([2H])C([2H])([2H])C1(C(=O)NC(=S)NC1=O)C(C)CC

InChI

InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/i2D3,5D2

InChIKey

IDELNEDBPWKHGK-ZTIZGVCASA-N

Chemical Structure

2D Structure

CAS: 1189965-47-6

CID: 46783066

Formula: C10H16N2O2S

MW: 233.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	233.34
XLogP3	2.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	233.12463266
Monoisotopic Mass	233.12463266
Topological Polar Surface Area	90.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	295
Isotope Atom Count	5
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FT28222-01	Thiobutabarbital
YCA73805-01	Phenobarbital-d5 (ethyl-d5)
NXB26534-01	Norfluoxetine-d5 hydrochloride (phenyl-d5)
SYB64864-01	(R) -Norfluoxetine-d5 (phenyl-d5)
LBC58892-01	(±) -Mdea-d5 hydrochloride (ethyl-d5)
SYB84403-01	Tosedostat-d5
SYB71612-01	Zofenoprilat-d5
SYB63323-01	Deltamethrin-d5
SYB61662-01	Alvimopan-d5
RYB95313-01	Ebastine-d5

Catalog	Name
TRC-T348402-5MG	Thiobutabarbital-d5
467516-01	Thiobutabarbital
290127-01	Thiobutabarbital discontinued
CS-EL-00084	Phenoxybenzamine-d5 (Phenoxy-D5)
TRC-S211421-5MG	Sebuthylazine-d5 (ethyl-d5)
TMIJ-0480-01	Terbutryn-d5 (ethyl-d5)
TRC-F279491-0.5MG	Fenuron-d5 (phenyl-d5)
TRC-M203257-2.5MG	Medetomidine-d5 (d5-Major)
O655006	(±)-Ondansetron-d5 (methylimidazole-d5)
TRC-A168332-10MG	Acetanilide-d5 (Acetylaniline-d5)