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

C12H24N2OS2 — CID 114237236

IUPAC2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CCCSC)C(N)=S
InChIInChI=1S/C12H24N2OS2/c1-5-12(6-2,10(13)16)11(15)14(3)8-7-9-17-4/h5-9H2,1-4H3,(H2,13,16)
InChIKeyDFHPGMFOTGBIPM-UHFFFAOYSA-N
MW276.47 g/mol
LogP2.29
Rot. Bonds8

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

2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide (PubChem CID 114237236) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide
PubChem CID114237236
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide
SMILESCCC(CC)(C(=O)N(C)CCCSC)C(N)=S
InChIInChI=1S/C12H24N2OS2/c1-5-12(6-2,10(13)16)11(15)14(3)8-7-9-17-4/h5-9H2,1-4H3,(H2,13,16)
InChIKeyDFHPGMFOTGBIPM-UHFFFAOYSA-N
XLogP2.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-N-(3-methylsulfanylpropyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide (CID 114237236) is 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide is CCC(CC)(C(=O)N(C)CCCSC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide?
The InChIKey is DFHPGMFOTGBIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-5-12(6-2,10(13)16)11(15)14(3)8-7-9-17-4/h5-9H2,1-4H3,(H2,13,16).
What are the key properties of 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide?
2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide has a molecular weight of 276.47 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-ethyl-N-methyl-N-(3-methylsulfanylpropyl)butanamide is sourced from PubChem (CID 114237236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).