2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide

C12H23N3O2S — CID 113270572

IUPAC2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide
SMILESCCNC(=O)CN(CC)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C12H23N3O2S/c1-5-12(4,10(13)18)11(17)15(7-3)8-9(16)14-6-2/h5-8H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyLAGWWSIRVSXEGA-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.67
Rot. Bonds7

About 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide

2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide (PubChem CID 113270572) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide
PubChem CID113270572
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide
SMILESCCNC(=O)CN(CC)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C12H23N3O2S/c1-5-12(4,10(13)18)11(17)15(7-3)8-9(16)14-6-2/h5-8H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyLAGWWSIRVSXEGA-UHFFFAOYSA-N
XLogP0.67
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide (CID 113270572) is 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide is CCNC(=O)CN(CC)C(=O)C(C)(CC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide?
The InChIKey is LAGWWSIRVSXEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-5-12(4,10(13)18)11(17)15(7-3)8-9(16)14-6-2/h5-8H2,1-4H3,(H2,13,18)(H,14,16).
What are the key properties of 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide?
2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide has a molecular weight of 273.40 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 113270572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).