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

C9H18N2O3S2 — CID 62049753

IUPAC3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H18N2O3S2/c1-11(5-2-9(10)15)16(12,13)8-3-6-14-7-4-8/h8H,2-7H2,1H3,(H2,10,15)
InChIKeyVJKYRWOPPQQLDB-UHFFFAOYSA-N
MW266.39 g/mol
LogP0.10
Rot. Bonds5

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

3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide (PubChem CID 62049753) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
PubChem CID62049753
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Name3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H18N2O3S2/c1-11(5-2-9(10)15)16(12,13)8-3-6-14-7-4-8/h8H,2-7H2,1H3,(H2,10,15)
InChIKeyVJKYRWOPPQQLDB-UHFFFAOYSA-N
XLogP0.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.10
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
2-Methyl-3-[methyl(oxolan-2-ylmethylsulfonyl)amino]propanethioamide
CID 55173353
3-[2-Ethoxyethylsulfonyl(2-methylpropyl)amino]propanethioamide
CID 55174110
3-[Methyl(oxan-4-ylsulfonyl)amino]butanethioamide
CID 55174146
3-amino-N-methyl-N-(oxan-4-yl)propane-1-sulfonamide
CID 60910509
3-[2-Methoxyethylsulfonyl(methyl)amino]propanethioamide
CID 61608864
3-[Ethyl(2-methoxyethylsulfonyl)amino]propanethioamide
CID 61609036
N-[3-(ethylamino)propyl]oxane-4-sulfonamide
CID 62047550
N-(3-aminopropyl)-N-methyloxane-4-sulfonamide
CID 62047873

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide (CID 62049753) is 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The InChIKey is VJKYRWOPPQQLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-11(5-2-9(10)15)16(12,13)8-3-6-14-7-4-8/h8H,2-7H2,1H3,(H2,10,15).
What are the key properties of 3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide has a molecular weight of 266.39 g/mol, XLogP of 0.10, 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]propanethioamide is sourced from PubChem (CID 62049753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).