2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C21H19N3O2S — CID 21041793

IUPAC2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O2S/c1-15-19(11-6-12-22-15)20(25)24-21(27)23-17-9-5-10-18(13-17)26-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H2,23,24,25,27)
InChIKeyZYFODNCNVGRNQV-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.10
Rot. Bonds5

About 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 21041793) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID21041793
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O2S/c1-15-19(11-6-12-22-15)20(25)24-21(27)23-17-9-5-10-18(13-17)26-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H2,23,24,25,27)
InChIKeyZYFODNCNVGRNQV-UHFFFAOYSA-N
XLogP4.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
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 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 21041793) is 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is Cc1ncccc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is ZYFODNCNVGRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-19(11-6-12-22-15)20(25)24-21(27)23-17-9-5-10-18(13-17)26-14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H2,23,24,25,27).
What are the key properties of 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 21041793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).