3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide

C16H24N2OS — CID 63836564

IUPAC3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide
SMILESCCC(CC)C(C)NC(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-4-12(5-2)11(3)18-16(19)14(15(17)20)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyQFYYBIKBOVFEOD-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.00
Rot. Bonds7

About 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 63836564) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide
PubChem CID63836564
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide
SMILESCCC(CC)C(C)NC(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C16H24N2OS/c1-4-12(5-2)11(3)18-16(19)14(15(17)20)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyQFYYBIKBOVFEOD-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide (CID 63836564) is 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide is CCC(CC)C(C)NC(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is QFYYBIKBOVFEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-4-12(5-2)11(3)18-16(19)14(15(17)20)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 292.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-ethylpentan-2-yl)-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 63836564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).