1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide

C12H15N3OS — CID 80592731

IUPAC1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ccccn2)CCC1
InChIInChI=1S/C12H15N3OS/c13-10(17)12(5-3-6-12)11(16)15-8-9-4-1-2-7-14-9/h1-2,4,7H,3,5-6,8H2,(H2,13,17)(H,15,16)
InChIKeyYKMUADQBSXCGEH-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.15
Rot. Bonds4

About 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 80592731) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
PubChem CID80592731
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ccccn2)CCC1
InChIInChI=1S/C12H15N3OS/c13-10(17)12(5-3-6-12)11(16)15-8-9-4-1-2-7-14-9/h1-2,4,7H,3,5-6,8H2,(H2,13,17)(H,15,16)
InChIKeyYKMUADQBSXCGEH-UHFFFAOYSA-N
XLogP1.15
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.15
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

1-carbamothioyl-N-(pyridazin-3-ylmethyl)cyclobutane-1-carboxamide
CID 106896257
1-amino-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 24708548
1-carbamothioyl-N-(1,3-thiazol-4-ylmethyl)cyclopentane-1-carboxamide
CID 63824661
1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80589192
1-N'-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970618
1-phenyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 30944923
1-N-[2-(dimethylamino)ethyl]-1-N'-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973418
1-N'-(2,6-dimethylphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976677
1-cyano-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 80599426
1-(4-aminophenyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 115913218
1-N'-(2,6-diethylphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976686
1-N'-(2-fluorophenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976690

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide (CID 80592731) is 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)NCc2ccccn2)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is YKMUADQBSXCGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c13-10(17)12(5-3-6-12)11(16)15-8-9-4-1-2-7-14-9/h1-2,4,7H,3,5-6,8H2,(H2,13,17)(H,15,16).
What are the key properties of 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80592731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).