3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide

C16H17N3OS — CID 63327676

IUPAC3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
SMILESCc1ccncc1NC(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C16H17N3OS/c1-11-7-8-18-10-14(11)19-16(20)13(15(17)21)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H2,17,21)(H,19,20)
InChIKeyOZNCYSRPIONTFI-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.47
Rot. Bonds5

About 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide

3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide (PubChem CID 63327676) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
PubChem CID63327676
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
SMILESCc1ccncc1NC(=O)C(Cc1ccccc1)C(N)=S
InChIInChI=1S/C16H17N3OS/c1-11-7-8-18-10-14(11)19-16(20)13(15(17)21)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H2,17,21)(H,19,20)
InChIKeyOZNCYSRPIONTFI-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

3-amino-2-benzyl-N-(2-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 79042897
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
CID 63672053
3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 64894990
(2R)-2-amino-N-[4-(dimethylamino)-3-pyridinyl]-3-phenylpropanamide
CID 78984805
1,3-bis(4-methyl-3-pyridinyl)urea
CID 86818735
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-3-phenylpropanamide
CID 104941410
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
(2S)-2-amino-4-methyl-N-(4-methyl-3-pyridinyl)pentanamide
CID 63327835
3-amino-2-methyl-N-(4-methyl-3-pyridinyl)butanamide;dihydrochloride
CID 120503193
1-(4-methyl-3-pyridinyl)-2-phenylethanol
CID 66273306
2-amino-3-methoxy-N-(4-methyl-3-pyridinyl)propanamide
CID 81089004

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide (CID 63327676) is 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide is Cc1ccncc1NC(=O)C(Cc1ccccc1)C(N)=S.
What is the InChIKey of 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
The InChIKey is OZNCYSRPIONTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-7-8-18-10-14(11)19-16(20)13(15(17)21)9-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H2,17,21)(H,19,20).
What are the key properties of 3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide?
3-amino-2-benzyl-N-(4-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-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 63327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).