3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide

C12H18N4OS — CID 114167405

IUPAC3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide
SMILESCc1ccc(C(N)=S)c(NCC(C)(C)C(N)=O)n1
InChIInChI=1S/C12H18N4OS/c1-7-4-5-8(9(13)18)10(16-7)15-6-12(2,3)11(14)17/h4-5H,6H2,1-3H3,(H2,13,18)(H2,14,17)(H,15,16)
InChIKeyVZKLQPYQUAAZIW-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.95
Rot. Bonds5

About 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide

3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide (PubChem CID 114167405) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide
PubChem CID114167405
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide
SMILESCc1ccc(C(N)=S)c(NCC(C)(C)C(N)=O)n1
InChIInChI=1S/C12H18N4OS/c1-7-4-5-8(9(13)18)10(16-7)15-6-12(2,3)11(14)17/h4-5H,6H2,1-3H3,(H2,13,18)(H2,14,17)(H,15,16)
InChIKeyVZKLQPYQUAAZIW-UHFFFAOYSA-N
XLogP0.95
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide (CID 114167405) is 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide is Cc1ccc(C(N)=S)c(NCC(C)(C)C(N)=O)n1.
What is the InChIKey of 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide?
The InChIKey is VZKLQPYQUAAZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-7-4-5-8(9(13)18)10(16-7)15-6-12(2,3)11(14)17/h4-5H,6H2,1-3H3,(H2,13,18)(H2,14,17)(H,15,16).
What are the key properties of 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide?
3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide has a molecular weight of 266.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamothioyl-6-methyl-2-pyridinyl)amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 114167405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).