2-ethyl-2-(propylsulfonylamino)butanethioamide

C9H20N2O2S2 — CID 61123490

IUPAC2-ethyl-2-(propylsulfonylamino)butanethioamide
SMILESCCCS(=O)(=O)NC(CC)(CC)C(N)=S
InChIInChI=1S/C9H20N2O2S2/c1-4-7-15(12,13)11-9(5-2,6-3)8(10)14/h11H,4-7H2,1-3H3,(H2,10,14)
InChIKeyBDZWHHRFEMKRTK-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.16
Rot. Bonds7

About 2-ethyl-2-(propylsulfonylamino)butanethioamide

2-ethyl-2-(propylsulfonylamino)butanethioamide (PubChem CID 61123490) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-ethyl-2-(propylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-(propylsulfonylamino)butanethioamide
PubChem CID61123490
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC Name2-ethyl-2-(propylsulfonylamino)butanethioamide
SMILESCCCS(=O)(=O)NC(CC)(CC)C(N)=S
InChIInChI=1S/C9H20N2O2S2/c1-4-7-15(12,13)11-9(5-2,6-3)8(10)14/h11H,4-7H2,1-3H3,(H2,10,14)
InChIKeyBDZWHHRFEMKRTK-UHFFFAOYSA-N
XLogP1.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
CID 83058774
2-Ethyl-2-(4,4,4-trifluorobutylsulfonylamino)butanethioamide
CID 83058906
2-(Cyclohexylmethylsulfonylamino)-2-methylbutanethioamide
CID 54947105
2-(Cyclohexylmethylsulfonylamino)-2-methylpropanethioamide
CID 54947890
1-(3-Methylbutylsulfonylamino)cyclopentane-1-carbothioamide
CID 55259381
2-Ethyl-2-(3-methylbutylsulfonylamino)butanethioamide
CID 55259382
2-(Cyclohexylsulfonylamino)-2-methylpropanethioamide
CID 61119255
2-Methyl-2-(propan-2-ylsulfonylamino)propanethioamide
CID 61121230
2-Methyl-2-(propylsulfonylamino)propanethioamide
CID 61121430
2-(Butylsulfonylamino)-2-methylpropanethioamide
CID 61121627
2-(Ethylsulfonylamino)-2-methylpropanethioamide
CID 61121628
1-(Propan-2-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122658

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(propylsulfonylamino)butanethioamide?
The IUPAC name of 2-ethyl-2-(propylsulfonylamino)butanethioamide (CID 61123490) is 2-ethyl-2-(propylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-ethyl-2-(propylsulfonylamino)butanethioamide?
The canonical SMILES for 2-ethyl-2-(propylsulfonylamino)butanethioamide is CCCS(=O)(=O)NC(CC)(CC)C(N)=S.
What is the InChIKey of 2-ethyl-2-(propylsulfonylamino)butanethioamide?
The InChIKey is BDZWHHRFEMKRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S2/c1-4-7-15(12,13)11-9(5-2,6-3)8(10)14/h11H,4-7H2,1-3H3,(H2,10,14).
What are the key properties of 2-ethyl-2-(propylsulfonylamino)butanethioamide?
2-ethyl-2-(propylsulfonylamino)butanethioamide has a molecular weight of 252.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(propylsulfonylamino)butanethioamide is sourced from PubChem (CID 61123490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).