2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide

C23H22N4O3S — CID 87447399

IUPAC2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
SMILESCN(C)C(=O)c1ncccc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H22N4O3S/c1-27(2)22(29)20-19(12-7-13-24-20)21(28)26-23(31)25-17-10-6-11-18(14-17)30-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H2,25,26,28,31)
InChIKeyHOUIJBXNSGWTMI-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.49
Rot. Bonds6

About 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide

2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide (PubChem CID 87447399) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
PubChem CID87447399
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
SMILESCN(C)C(=O)c1ncccc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H22N4O3S/c1-27(2)22(29)20-19(12-7-13-24-20)21(28)26-23(31)25-17-10-6-11-18(14-17)30-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H2,25,26,28,31)
InChIKeyHOUIJBXNSGWTMI-UHFFFAOYSA-N
XLogP3.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 87448150
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 21041806
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59700703
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide?
The IUPAC name of 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide (CID 87447399) is 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide.
What is the SMILES notation for 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide?
The canonical SMILES for 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide is CN(C)C(=O)c1ncccc1C(=O)NC(=S)Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide?
The InChIKey is HOUIJBXNSGWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-27(2)22(29)20-19(12-7-13-24-20)21(28)26-23(31)25-17-10-6-11-18(14-17)30-15-16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H2,25,26,28,31).
What are the key properties of 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide?
2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide is sourced from PubChem (CID 87447399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).