N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide

C16H24N2O2S2 — CID 173309768

IUPACN-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide
SMILESCC(C)(C)NC(=S)N(C(=O)C(C=O)c1cccs1)C(C)(C)C
InChIInChI=1S/C16H24N2O2S2/c1-15(2,3)17-14(21)18(16(4,5)6)13(20)11(10-19)12-8-7-9-22-12/h7-11H,1-6H3,(H,17,21)
InChIKeyOQZDSHGGDGOOLW-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.33
Rot. Bonds3

About N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide

N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide (PubChem CID 173309768) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide
PubChem CID173309768
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC NameN-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide
SMILESCC(C)(C)NC(=S)N(C(=O)C(C=O)c1cccs1)C(C)(C)C
InChIInChI=1S/C16H24N2O2S2/c1-15(2,3)17-14(21)18(16(4,5)6)13(20)11(10-19)12-8-7-9-22-12/h7-11H,1-6H3,(H,17,21)
InChIKeyOQZDSHGGDGOOLW-UHFFFAOYSA-N
XLogP3.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

europium;tris(4,4,4-trifluoro-3-oxo-2-thiophen-2-ylbutanal)
CID 175886210
2-hydroxy-2-methyl-4-oxo-3-thiophen-2-ylbutanoic acid
CID 175736427
N-tert-butyl-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]acetamide
CID 113293230
3-tert-butyl-1-(2-hydroxy-2-thiophen-2-ylethyl)-1-methylurea
CID 110663757
N-tert-butyl-2-(dithiophen-2-ylmethylamino)acetamide
CID 115356281
4-(tert-butylamino)-4-oxo-2-thiophen-2-ylbutanoic acid
CID 70083216
N-tert-butyl-3-(1-thiophen-2-ylethylamino)propanamide
CID 112688583
2,2-dimethyl-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 81408910
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl] benzoate
CID 6710144
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide?
The IUPAC name of N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide (CID 173309768) is N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide.
What is the SMILES notation for N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide?
The canonical SMILES for N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide is CC(C)(C)NC(=S)N(C(=O)C(C=O)c1cccs1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide?
The InChIKey is OQZDSHGGDGOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-15(2,3)17-14(21)18(16(4,5)6)13(20)11(10-19)12-8-7-9-22-12/h7-11H,1-6H3,(H,17,21).
What are the key properties of N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide?
N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide has a molecular weight of 340.51 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(tert-butylcarbamothioyl)-3-oxo-2-thiophen-2-ylpropanamide is sourced from PubChem (CID 173309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).