3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide

C10H20N2O3S2 — CID 55174146

IUPAC3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H20N2O3S2/c1-8(7-10(11)16)12(2)17(13,14)9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,16)
InChIKeyJSJGYVGOFDJKGD-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.49
Rot. Bonds5

About 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide

3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide (PubChem CID 55174146) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide
PubChem CID55174146
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H20N2O3S2/c1-8(7-10(11)16)12(2)17(13,14)9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,16)
InChIKeyJSJGYVGOFDJKGD-UHFFFAOYSA-N
XLogP0.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-methyl-N-(oxan-4-yl)ethanesulfonamide
CID 43610995
3-[Ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide
CID 55031250
3-[Cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide
CID 55031295
N-[3-(propan-2-ylamino)propyl]oxane-4-sulfonamide
CID 55031616
3-[3-Methoxypropylsulfonyl(propan-2-yl)amino]propanethioamide
CID 55171154
3-amino-N-methyl-N-(oxan-4-yl)propane-1-sulfonamide
CID 60910509
4-amino-N-methyl-N-(oxan-4-yl)butane-1-sulfonamide
CID 61456910
N-methyl-2-(methylamino)-N-(oxan-4-yl)ethanesulfonamide
CID 61547232
3-[2-Methoxyethylsulfonyl(propan-2-yl)amino]propanethioamide
CID 61609038
N-(3-aminopropyl)-N-methyloxane-4-sulfonamide
CID 62047873
3-[Ethyl(oxan-4-ylsulfonyl)amino]propanethioamide
CID 62048081
2-Methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
CID 62048082

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide?
The IUPAC name of 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide (CID 55174146) is 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide.
What is the SMILES notation for 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide?
The canonical SMILES for 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide?
The InChIKey is JSJGYVGOFDJKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-8(7-10(11)16)12(2)17(13,14)9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,16).
What are the key properties of 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide?
3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-ylsulfonyl)amino]butanethioamide is sourced from PubChem (CID 55174146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).