3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide

C11H22N2O3S2 — CID 62048083

IUPAC3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H22N2O3S2/c1-9(2)13(6-3-11(12)17)18(14,15)10-4-7-16-8-5-10/h9-10H,3-8H2,1-2H3,(H2,12,17)
InChIKeyTZYNNPUKQNXOKM-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.88
Rot. Bonds6

About 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide

3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide (PubChem CID 62048083) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide
PubChem CID62048083
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide
SMILESCC(C)N(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H22N2O3S2/c1-9(2)13(6-3-11(12)17)18(14,15)10-4-7-16-8-5-10/h9-10H,3-8H2,1-2H3,(H2,12,17)
InChIKeyTZYNNPUKQNXOKM-UHFFFAOYSA-N
XLogP0.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[butan-2-yl(methyl)amino]ethyl]oxane-4-sulfonamide
CID 56803800
2-amino-N-methyl-N-(oxan-4-yl)ethanesulfonamide
CID 43610995
N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972284
N-methyl-N-(oxan-4-yl)-2-(propan-2-ylamino)ethanesulfonamide
CID 54972333
N-methyl-N-(oxan-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972384
3-[Ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide
CID 55031250
N-(3-aminopropyl)-N-cyclopropyloxane-4-sulfonamide
CID 55031294
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-[Methyl(oxan-4-ylsulfonyl)amino]butanethioamide
CID 55174146
3-amino-N-methyl-N-(oxan-4-yl)propane-1-sulfonamide
CID 60910509

Frequently Asked Questions

What is the IUPAC name of 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The IUPAC name of 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide (CID 62048083) is 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide.
What is the SMILES notation for 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The canonical SMILES for 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide is CC(C)N(CCC(N)=S)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide?
The InChIKey is TZYNNPUKQNXOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-9(2)13(6-3-11(12)17)18(14,15)10-4-7-16-8-5-10/h9-10H,3-8H2,1-2H3,(H2,12,17).
What are the key properties of 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide?
3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide has a molecular weight of 294.44 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-4-ylsulfonyl(propan-2-yl)amino]propanethioamide is sourced from PubChem (CID 62048083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).