3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide

C16H17N3OS — CID 79042897

IUPAC3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
SMILESCc1ncccc1NC(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C16H17N3OS/c1-11-14(8-5-9-18-11)19-16(20)13(15(17)21)10-12-6-3-2-4-7-12/h2-9,13H,10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyOBAYTQVZPLXEEP-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.47
Rot. Bonds5

About 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide

3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide (PubChem CID 79042897) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
PubChem CID79042897
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
SMILESCc1ncccc1NC(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C16H17N3OS/c1-11-14(8-5-9-18-11)19-16(20)13(15(17)21)10-12-6-3-2-4-7-12/h2-9,13H,10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyOBAYTQVZPLXEEP-UHFFFAOYSA-N
XLogP2.47
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.47
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

(2S)-2-amino-N-(2-methyl-3-pyridinyl)-3-phenylpropanamide
CID 54173969
3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 63327676
3-amino-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 79043985
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
2-chloro-N-(2-methyl-3-pyridinyl)-2-phenylacetamide
CID 79041942
4-amino-5-[(2-methyl-3-pyridinyl)amino]-5-oxopentanoic acid
CID 79043536
(2R)-2-amino-4-methyl-N-(2-methyl-3-pyridinyl)pentanamide
CID 104903679
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-3-pyridinyl)butanamide
CID 103930147
2-amino-3-methyl-N-(2-methyl-3-pyridinyl)pentanamide
CID 79043807
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
3-amino-2-benzyl-N-(2,2-difluoroethyl)-3-sulfanylidenepropanamide
CID 113303782
(2S)-2-amino-3,3-dimethyl-N-(2-methyl-3-pyridinyl)butanamide;dihydrochloride
CID 119844518

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide (CID 79042897) is 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide is Cc1ncccc1NC(=O)C(Cc1ccccc1)C(N)=S.
What is the InChIKey of 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
The InChIKey is OBAYTQVZPLXEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-14(8-5-9-18-11)19-16(20)13(15(17)21)10-12-6-3-2-4-7-12/h2-9,13H,10H2,1H3,(H2,17,21)(H,19,20).
What are the key properties of 3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide has a molecular weight of 299.40 g/mol, XLogP of 2.47, 5 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-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 79042897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).