3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide

C16H24N2O2S — CID 81035795

IUPAC3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide
SMILESCC(C)OCCN(C)C(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C16H24N2O2S/c1-12(2)20-10-9-18(3)16(19)14(15(17)21)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H2,17,21)
InChIKeyZGAPNXPWQFSQKM-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.01
Rot. Bonds8

About 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide

3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide (PubChem CID 81035795) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide
PubChem CID81035795
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide
SMILESCC(C)OCCN(C)C(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C16H24N2O2S/c1-12(2)20-10-9-18(3)16(19)14(15(17)21)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H2,17,21)
InChIKeyZGAPNXPWQFSQKM-UHFFFAOYSA-N
XLogP2.01
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
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-[3-(methylamino)-3-oxopropyl]-3-sulfanylidenepropanamide
CID 106915544
2-cyano-N-methyl-2-phenyl-N-(2-propan-2-yloxyethyl)acetamide
CID 81056043
2-carbamothioyl-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 65487463
3-amino-2-benzyl-N-[2-[ethyl(methyl)amino]ethyl]-3-sulfanylidenepropanamide
CID 62641519
3-(2-aminophenyl)-N-methyl-N-(2-propan-2-yloxyethyl)propanamide
CID 81062073
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-2-benzyl-3-sulfanylidenepropanamide
CID 106237116
3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
CID 76926817
(2R)-2-amino-N-methyl-N-(2-propan-2-yloxyethyl)butanamide
CID 81055167
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
2-amino-N-methyl-3-phenyl-N-propylpropanamide
CID 43271352
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide (CID 81035795) is 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide is CC(C)OCCN(C)C(=O)C(Cc1ccccc1)C(N)=S.
What is the InChIKey of 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide?
The InChIKey is ZGAPNXPWQFSQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12(2)20-10-9-18(3)16(19)14(15(17)21)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H2,17,21).
What are the key properties of 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide has a molecular weight of 308.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-N-methyl-N-(2-propan-2-yloxyethyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 81035795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).