2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide

C12H17N3OS — CID 113270478

IUPAC2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide
SMILESCCC(C)(C(=O)Nc1ccc(C)cn1)C(N)=S
InChIInChI=1S/C12H17N3OS/c1-4-12(3,10(13)17)11(16)15-9-6-5-8(2)7-14-9/h5-7H,4H2,1-3H3,(H2,13,17)(H,14,15,16)
InChIKeyPDYZTPYEKALLHR-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.03
Rot. Bonds4

About 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide

2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide (PubChem CID 113270478) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide
PubChem CID113270478
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide
SMILESCCC(C)(C(=O)Nc1ccc(C)cn1)C(N)=S
InChIInChI=1S/C12H17N3OS/c1-4-12(3,10(13)17)11(16)15-9-6-5-8(2)7-14-9/h5-7H,4H2,1-3H3,(H2,13,17)(H,14,15,16)
InChIKeyPDYZTPYEKALLHR-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide (CID 113270478) is 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide is CCC(C)(C(=O)Nc1ccc(C)cn1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide?
The InChIKey is PDYZTPYEKALLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-12(3,10(13)17)11(16)15-9-6-5-8(2)7-14-9/h5-7H,4H2,1-3H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide?
2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide has a molecular weight of 251.36 g/mol, XLogP of 2.03, 4 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-(5-methyl-2-pyridinyl)butanamide is sourced from PubChem (CID 113270478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).