3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide

C16H24N2O2S — CID 62878262

IUPAC3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCC(CC)N(CCO)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-3-13(4-2)18(10-11-19)16(20)14(15(17)21)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3,(H2,17,21)
InChIKeyZBXROPNIKSACCS-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.07
Rot. Bonds8

About 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 62878262) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide
PubChem CID62878262
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide
SMILESCCC(CC)N(CCO)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-3-13(4-2)18(10-11-19)16(20)14(15(17)21)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3,(H2,17,21)
InChIKeyZBXROPNIKSACCS-UHFFFAOYSA-N
XLogP2.07
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.07
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-cyclopropyl-N-(2-hydroxyethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 55128739
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706
3-amino-N-cyclopentyl-N-(2-hydroxyethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62878440
2-[2-(aminomethyl)phenyl]-N-(2-hydroxyethyl)-N-pentan-3-ylacetamide
CID 81322315
ethyl 2-[2-hydroxyethyl(pentan-3-yl)amino]-2-phenylacetate
CID 106677068
3-amino-N-ethyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877901
2-[2-hydroxyethyl(methyl)amino]-2-phenylethanethioamide
CID 84749659
3-amino-N-methyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877738
3-amino-N-butyl-N-cyclopropyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876538
3-amino-N-methyl-N-(2-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877244
N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide
CID 55040766
methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
CID 62878442

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide (CID 62878262) is 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide is CCC(CC)N(CCO)C(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is ZBXROPNIKSACCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-13(4-2)18(10-11-19)16(20)14(15(17)21)12-8-6-5-7-9-12/h5-9,13-14,19H,3-4,10-11H2,1-2H3,(H2,17,21).
What are the key properties of 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 308.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 62878262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).