2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide

C13H19N3OS — CID 113270500

IUPAC2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide
SMILESCCC(C)(C(=O)NC(C)c1cccnc1)C(N)=S
InChIInChI=1S/C13H19N3OS/c1-4-13(3,11(14)18)12(17)16-9(2)10-6-5-7-15-8-10/h5-9H,4H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyRODQXPLUDGRJGH-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.96
Rot. Bonds5

About 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide

2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide (PubChem CID 113270500) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide
PubChem CID113270500
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide
SMILESCCC(C)(C(=O)NC(C)c1cccnc1)C(N)=S
InChIInChI=1S/C13H19N3OS/c1-4-13(3,11(14)18)12(17)16-9(2)10-6-5-7-15-8-10/h5-9H,4H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyRODQXPLUDGRJGH-UHFFFAOYSA-N
XLogP1.96
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.96
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

2-carbamothioyl-2-methyl-N-(1-pyridin-4-ylethyl)butanamide
CID 114291939
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
2-(4-aminophenyl)-2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81394028
(2R)-2-amino-3,3-dimethyl-N-(1-pyridin-3-ylethyl)butanamide
CID 103928477
ethyl 2,2-dimethyl-4-oxo-4-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 124737622
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
(2R)-2-amino-N-[(1R)-1-pyridin-3-ylethyl]butanediamide
CID 93341134
2-(aminomethyl)-N-[(1R)-1-pyridin-3-ylethyl]butanamide
CID 81405062
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
2-amino-N-(1-pyridin-3-ylethyl)pentanamide
CID 43650302
2,2-dimethyl-4-oxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanoic acid
CID 81407790
2-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-3-ylethyl)pentanamide
CID 76925943

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide (CID 113270500) is 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide is CCC(C)(C(=O)NC(C)c1cccnc1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide?
The InChIKey is RODQXPLUDGRJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-13(3,11(14)18)12(17)16-9(2)10-6-5-7-15-8-10/h5-9H,4H2,1-3H3,(H2,14,18)(H,16,17).
What are the key properties of 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide?
2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide has a molecular weight of 265.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide is sourced from PubChem (CID 113270500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).