2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide

C14H21N3O2S — CID 61487413

IUPAC2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C14H21N3O2S/c1-19-10-8-16-14(18)11-17(9-7-13(15)20)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,15,20)(H,16,18)
InChIKeyNADLMIAIRDSVEK-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.93
Rot. Bonds9

About 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide

2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide (PubChem CID 61487413) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide
PubChem CID61487413
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C14H21N3O2S/c1-19-10-8-16-14(18)11-17(9-7-13(15)20)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,15,20)(H,16,18)
InChIKeyNADLMIAIRDSVEK-UHFFFAOYSA-N
XLogP0.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
2-(4-amino-N-propylanilino)-N-(2-methoxyethyl)acetamide
CID 55173821
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
N-(2-methoxyethyl)-N',N'-diphenylbutanediamide
CID 3996534
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
2-[(2-ethylphenyl)carbamothioyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 8560831
3-[N-(2-methoxyethylcarbamoyl)anilino]propanoic acid
CID 61187915
2-[N-(3-hydroxypropyl)anilino]-N-propylacetamide
CID 111859978
3-(N-hexylanilino)propanethioamide
CID 29006609
2-(N-benzylanilino)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994706
1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
CID 28787290
N-ethyl-2-[N-(2-hydroxyethyl)anilino]acetamide
CID 110880306

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide (CID 61487413) is 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(CCC(N)=S)c1ccccc1.
What is the InChIKey of 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide?
The InChIKey is NADLMIAIRDSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-19-10-8-16-14(18)11-17(9-7-13(15)20)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,15,20)(H,16,18).
What are the key properties of 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide?
2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide has a molecular weight of 295.41 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 61487413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).