2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide

C11H15N3OS — CID 114291848

IUPAC2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
SMILESCCC(C)(C(=O)Nc1ccncc1)C(N)=S
InChIInChI=1S/C11H15N3OS/c1-3-11(2,9(12)16)10(15)14-8-4-6-13-7-5-8/h4-7H,3H2,1-2H3,(H2,12,16)(H,13,14,15)
InChIKeyZNQWBHXUHYMSLY-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.72
Rot. Bonds4

About 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide

2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide (PubChem CID 114291848) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
PubChem CID114291848
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide
SMILESCCC(C)(C(=O)Nc1ccncc1)C(N)=S
InChIInChI=1S/C11H15N3OS/c1-3-11(2,9(12)16)10(15)14-8-4-6-13-7-5-8/h4-7H,3H2,1-2H3,(H2,12,16)(H,13,14,15)
InChIKeyZNQWBHXUHYMSLY-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.72
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-carbamothioyl-2-methyl-N-pyrimidin-2-ylbutanamide
CID 114291865
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
CID 82867900
2-cyano-2-methyl-N-pyridin-4-ylbutanamide
CID 114291006
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide
CID 113270478
2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
2-carbamothioyl-2-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 113270500
2-carbamothioyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylbutanamide
CID 113270546
2,2,2-tribromo-N-pyridin-4-ylacetamide
CID 23576873
N-(5-bromopyrazin-2-yl)-2-carbamothioyl-2-methylbutanamide
CID 114292383

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide (CID 114291848) is 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide is CCC(C)(C(=O)Nc1ccncc1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide?
The InChIKey is ZNQWBHXUHYMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-3-11(2,9(12)16)10(15)14-8-4-6-13-7-5-8/h4-7H,3H2,1-2H3,(H2,12,16)(H,13,14,15).
What are the key properties of 2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide?
2-carbamothioyl-2-methyl-N-pyridin-4-ylbutanamide has a molecular weight of 237.33 g/mol, XLogP of 1.72, 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-pyridin-4-ylbutanamide is sourced from PubChem (CID 114291848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).