3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide

C13H18N2O2S — CID 62329104

IUPAC3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
SMILESCCC(C)Oc1cccc(NC(=O)CC(N)=S)c1
InChIInChI=1S/C13H18N2O2S/c1-3-9(2)17-11-6-4-5-10(7-11)15-13(16)8-12(14)18/h4-7,9H,3,8H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyFHUBFUBKHCNIEU-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.48
Rot. Bonds6

About 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide

3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide (PubChem CID 62329104) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
PubChem CID62329104
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
SMILESCCC(C)Oc1cccc(NC(=O)CC(N)=S)c1
InChIInChI=1S/C13H18N2O2S/c1-3-9(2)17-11-6-4-5-10(7-11)15-13(16)8-12(14)18/h4-7,9H,3,8H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyFHUBFUBKHCNIEU-UHFFFAOYSA-N
XLogP2.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
N-(3-butan-2-yloxyphenyl)-2-cyanoacetamide
CID 62328244
N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17161719
2-(2-aminoethoxy)-N-(3-butan-2-yloxyphenyl)acetamide
CID 79479756
6-(3-butan-2-yloxyanilino)-6-oxohexanoic acid
CID 62324858
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-methylpropanamide
CID 17161721
2-(4-bromophenoxy)-N-(3-butan-2-yloxyphenyl)acetamide
CID 17161566
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272
N-(3-butan-2-yloxyphenyl)-2-(cyclopropylamino)acetamide
CID 62327374
N-[4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835772
2-amino-N-(3-butan-2-yloxyphenyl)pentanamide
CID 55059966

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide (CID 62329104) is 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide is CCC(C)Oc1cccc(NC(=O)CC(N)=S)c1.
What is the InChIKey of 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide?
The InChIKey is FHUBFUBKHCNIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-9(2)17-11-6-4-5-10(7-11)15-13(16)8-12(14)18/h4-7,9H,3,8H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide?
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide has a molecular weight of 266.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 62329104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).