2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide

C9H19N3OS — CID 61450914

IUPAC2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide
SMILESCCN(CCCC(N)=S)CC(=O)NC
InChIInChI=1S/C9H19N3OS/c1-3-12(7-9(13)11-2)6-4-5-8(10)14/h3-7H2,1-2H3,(H2,10,14)(H,11,13)
InChIKeyWNMVPLHQDIXLMY-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.12
Rot. Bonds7

About 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide

2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide (PubChem CID 61450914) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide
PubChem CID61450914
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide
SMILESCCN(CCCC(N)=S)CC(=O)NC
InChIInChI=1S/C9H19N3OS/c1-3-12(7-9(13)11-2)6-4-5-8(10)14/h3-7H2,1-2H3,(H2,10,14)(H,11,13)
InChIKeyWNMVPLHQDIXLMY-UHFFFAOYSA-N
XLogP0.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.12
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-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide (CID 61450914) is 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide is CCN(CCCC(N)=S)CC(=O)NC.
What is the InChIKey of 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide?
The InChIKey is WNMVPLHQDIXLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-12(7-9(13)11-2)6-4-5-8(10)14/h3-7H2,1-2H3,(H2,10,14)(H,11,13).
What are the key properties of 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide?
2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide has a molecular weight of 217.34 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-sulfanylidenebutyl)-ethylamino]-N-methylacetamide is sourced from PubChem (CID 61450914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).