carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide

C19H19N5O3S — CID 162189907

IUPACcarbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide
SMILESO=C=O.[C-]#[N+]c1ccc(NC(=S)N(c2ccc(C(N)=O)nc2)C(C)C)cc1C
InChIInChI=1S/C18H19N5OS.CO2/c1-11(2)23(14-6-8-16(17(19)24)21-10-14)18(25)22-13-5-7-15(20-4)12(3)9-13;2-1-3/h5-11H,1-3H3,(H2,19,24)(H,22,25);
InChIKeyZQDUJSDDMNBWGO-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.07
Rot. Bonds4

About carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide

carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide (PubChem CID 162189907) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide.

Molecular Properties

Compound Namecarbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide
PubChem CID162189907
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Namecarbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide
SMILESO=C=O.[C-]#[N+]c1ccc(NC(=S)N(c2ccc(C(N)=O)nc2)C(C)C)cc1C
InChIInChI=1S/C18H19N5OS.CO2/c1-11(2)23(14-6-8-16(17(19)24)21-10-14)18(25)22-13-5-7-15(20-4)12(3)9-13;2-1-3/h5-11H,1-3H3,(H2,19,24)(H,22,25);
InChIKeyZQDUJSDDMNBWGO-UHFFFAOYSA-N
XLogP3.07
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-bromo-3-methylphenyl)pyridine-2,5-dicarboxamide
CID 47460528
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 113320870
5-[(3,4-dimethylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614064
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
N-(3,4-dimethylphenyl)-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181294
5-N-(3,4-dichlorophenyl)pyridine-2,5-dicarboxamide
CID 47460215
methyl 3-[(6-carbamothioyl-3-pyridinyl)-methylamino]-2-methylpropanoate
CID 115488441
methyl 6-[(3,4-dimethylphenyl)carbamoyl]pyridine-3-carboxylate
CID 31695014
5-[benzyl(ethyl)amino]-N-(3,4-dimethylphenyl)pyridine-2-carboxamide
CID 109190828
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
N-(3,4-dichlorophenyl)-5-(methylamino)pyridine-2-carboxamide
CID 104639765

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide?
The IUPAC name of carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide (CID 162189907) is carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide.
What is the SMILES notation for carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide?
The canonical SMILES for carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide is O=C=O.[C-]#[N+]c1ccc(NC(=S)N(c2ccc(C(N)=O)nc2)C(C)C)cc1C.
What is the InChIKey of carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide?
The InChIKey is ZQDUJSDDMNBWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS.CO2/c1-11(2)23(14-6-8-16(17(19)24)21-10-14)18(25)22-13-5-7-15(20-4)12(3)9-13;2-1-3/h5-11H,1-3H3,(H2,19,24)(H,22,25);.
What are the key properties of carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide?
carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide is sourced from PubChem (CID 162189907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).