N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide

C12H23N3OS — CID 43290268

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCCCCC1
InChIInChI=1S/C12H23N3OS/c1-14(9-6-11(13)17)12(16)10-15-7-4-2-3-5-8-15/h2-10H2,1H3,(H2,13,17)
InChIKeyWUEOZPNFBJIIES-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.00
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide (PubChem CID 43290268) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide
PubChem CID43290268
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide
SMILESCN(CCC(N)=S)C(=O)CN1CCCCCC1
InChIInChI=1S/C12H23N3OS/c1-14(9-6-11(13)17)12(16)10-15-7-4-2-3-5-8-15/h2-10H2,1H3,(H2,13,17)
InChIKeyWUEOZPNFBJIIES-UHFFFAOYSA-N
XLogP1.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
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 N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide (CID 43290268) is N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide is CN(CCC(N)=S)C(=O)CN1CCCCCC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide?
The InChIKey is WUEOZPNFBJIIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-14(9-6-11(13)17)12(16)10-15-7-4-2-3-5-8-15/h2-10H2,1H3,(H2,13,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide has a molecular weight of 257.40 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide is sourced from PubChem (CID 43290268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).