3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide

C15H21N3O2S — CID 106915544

IUPAC3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide
SMILESCNC(=O)CCN(C)C(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C15H21N3O2S/c1-17-13(19)8-9-18(2)15(20)12(14(16)21)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyCPZQBVAJGDYMAB-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.73
Rot. Bonds7

About 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide

3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide (PubChem CID 106915544) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide
PubChem CID106915544
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide
SMILESCNC(=O)CCN(C)C(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C15H21N3O2S/c1-17-13(19)8-9-18(2)15(20)12(14(16)21)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyCPZQBVAJGDYMAB-UHFFFAOYSA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.73
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-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide
CID 81035795
3-amino-2-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-3-sulfanylidenepropanamide
CID 62641519
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-N-methylpropanamide
CID 62324423
3-[[(2R)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]-methylamino]-N-methylpropanamide
CID 97278889
methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
CID 62878442
2-carbamothioyl-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 65487463
2,3-dimethyl-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 106914932
N-methyl-2-(methylamino)-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106916885
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
CID 76926817
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide (CID 106915544) is 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide is CNC(=O)CCN(C)C(=O)C(Cc1ccccc1)C(N)=S.
What is the InChIKey of 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide?
The InChIKey is CPZQBVAJGDYMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17-13(19)8-9-18(2)15(20)12(14(16)21)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide has a molecular weight of 307.42 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 106915544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).