2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide

C12H24N2OS2 — CID 63957838

IUPAC2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
SMILESCCC(CC)(C(=O)NCC(C)CSC)C(N)=S
InChIInChI=1S/C12H24N2OS2/c1-5-12(6-2,10(13)16)11(15)14-7-9(3)8-17-4/h9H,5-8H2,1-4H3,(H2,13,16)(H,14,15)
InChIKeyFUXLMUQJVQCINX-UHFFFAOYSA-N
MW276.47 g/mol
LogP2.19
Rot. Bonds8

About 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide

2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide (PubChem CID 63957838) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
PubChem CID63957838
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
SMILESCCC(CC)(C(=O)NCC(C)CSC)C(N)=S
InChIInChI=1S/C12H24N2OS2/c1-5-12(6-2,10(13)16)11(15)14-7-9(3)8-17-4/h9H,5-8H2,1-4H3,(H2,13,16)(H,14,15)
InChIKeyFUXLMUQJVQCINX-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.19
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-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide (CID 63957838) is 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide is CCC(CC)(C(=O)NCC(C)CSC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide?
The InChIKey is FUXLMUQJVQCINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-5-12(6-2,10(13)16)11(15)14-7-9(3)8-17-4/h9H,5-8H2,1-4H3,(H2,13,16)(H,14,15).
What are the key properties of 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide?
2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide has a molecular weight of 276.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-ethyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide is sourced from PubChem (CID 63957838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).