2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide

C13H27N3OS — CID 54987379

IUPAC2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CC)CC(C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-5-7-8-15-13(17)11(4)16(6-2)9-10(3)12(14)18/h10-11H,5-9H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyJLDYPFKDBHDTJJ-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.54
Rot. Bonds9

About 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide

2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide (PubChem CID 54987379) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide
PubChem CID54987379
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(CC)CC(C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-5-7-8-15-13(17)11(4)16(6-2)9-10(3)12(14)18/h10-11H,5-9H2,1-4H3,(H2,14,18)(H,15,17)
InChIKeyJLDYPFKDBHDTJJ-UHFFFAOYSA-N
XLogP1.54
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
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-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide?
The IUPAC name of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide (CID 54987379) is 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide.
What is the SMILES notation for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide?
The canonical SMILES for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide is CCCCNC(=O)C(C)N(CC)CC(C)C(N)=S.
What is the InChIKey of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide?
The InChIKey is JLDYPFKDBHDTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-5-7-8-15-13(17)11(4)16(6-2)9-10(3)12(14)18/h10-11H,5-9H2,1-4H3,(H2,14,18)(H,15,17).
What are the key properties of 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide?
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide has a molecular weight of 273.45 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-ethylamino]-N-butylpropanamide is sourced from PubChem (CID 54987379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).