2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

C11H21N3O2S — CID 113270513

IUPAC2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCCC(C)(C(=O)NCC(=O)NC(C)C)C(N)=S
InChIInChI=1S/C11H21N3O2S/c1-5-11(4,9(12)17)10(16)13-6-8(15)14-7(2)3/h7H,5-6H2,1-4H3,(H2,12,17)(H,13,16)(H,14,15)
InChIKeyTWPPBGCQBWGCKO-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.33
Rot. Bonds6

About 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (PubChem CID 113270513) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
PubChem CID113270513
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCCC(C)(C(=O)NCC(=O)NC(C)C)C(N)=S
InChIInChI=1S/C11H21N3O2S/c1-5-11(4,9(12)17)10(16)13-6-8(15)14-7(2)3/h7H,5-6H2,1-4H3,(H2,12,17)(H,13,16)(H,14,15)
InChIKeyTWPPBGCQBWGCKO-UHFFFAOYSA-N
XLogP0.33
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbutanamide
CID 114291927
2-carbamothioyl-N-(2,2-dimethylbutyl)-2-methylbutanamide
CID 103461801
2-carbamothioyl-N-heptan-2-yl-2-methylbutanamide
CID 113270547
2-carbamothioyl-N-decyl-2-methylbutanamide
CID 114292426
2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106035423
2-carbamothioyl-N-(2-cyclopentylethyl)-2-methylbutanamide
CID 113270525
2-carbamothioyl-N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 113270602
2-carbamothioyl-2-methyl-N-(1-pyridin-4-ylethyl)butanamide
CID 114291939
2-carbamothioyl-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]butanamide
CID 113270559
2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide
CID 113270438
2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide
CID 114292411
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-carbamothioyl-2-methylbutanamide
CID 106237122

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (CID 113270513) is 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is CCC(C)(C(=O)NCC(=O)NC(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The InChIKey is TWPPBGCQBWGCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-5-11(4,9(12)17)10(16)13-6-8(15)14-7(2)3/h7H,5-6H2,1-4H3,(H2,12,17)(H,13,16)(H,14,15).
What are the key properties of 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide has a molecular weight of 259.38 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is sourced from PubChem (CID 113270513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).