4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide

C13H17N3O2S — CID 63672227

IUPAC4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
SMILESCc1cnccc1NC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C13H17N3O2S/c1-9-8-15-5-2-10(9)16-12(17)13(11(14)19)3-6-18-7-4-13/h2,5,8H,3-4,6-7H2,1H3,(H2,14,19)(H,15,16,17)
InChIKeySDMOLFTYZQYWMK-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.41
Rot. Bonds3

About 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide

4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide (PubChem CID 63672227) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
PubChem CID63672227
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
SMILESCc1cnccc1NC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C13H17N3O2S/c1-9-8-15-5-2-10(9)16-12(17)13(11(14)19)3-6-18-7-4-13/h2,5,8H,3-4,6-7H2,1H3,(H2,14,19)(H,15,16,17)
InChIKeySDMOLFTYZQYWMK-UHFFFAOYSA-N
XLogP1.41
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
CID 80591376
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide
CID 66255526
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327479
1-(2-amino-2-oxoethyl)-N-(3-methyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 142640688
1-carbamothioyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 80592502
1-carbamothioyl-N-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxamide
CID 80593248
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
4-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methyl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 114957243
1-cyano-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
CID 78995050
4-cyano-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327364
7-amino-8,8-dimethyl-N-(3-methyl-4-pyridinyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946068

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide (CID 63672227) is 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide is Cc1cnccc1NC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide?
The InChIKey is SDMOLFTYZQYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-8-15-5-2-10(9)16-12(17)13(11(14)19)3-6-18-7-4-13/h2,5,8H,3-4,6-7H2,1H3,(H2,14,19)(H,15,16,17).
What are the key properties of 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide?
4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide has a molecular weight of 279.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide is sourced from PubChem (CID 63672227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).