N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C20H17N3O2S — CID 1297746

IUPACN-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C20H17N3O2S/c24-19(16-7-4-12-21-13-16)23-20(26)22-17-8-10-18(11-9-17)25-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,23,24,26)
InChIKeyZEOAJUAXNUPBFZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.79
Rot. Bonds5

About N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 1297746) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID1297746
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C20H17N3O2S/c24-19(16-7-4-12-21-13-16)23-20(26)22-17-8-10-18(11-9-17)25-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,23,24,26)
InChIKeyZEOAJUAXNUPBFZ-UHFFFAOYSA-N
XLogP3.79
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-phenylmethoxyanilino)phenyl]pyridine-3-carboxamide
CID 112988913
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[(4-phenylmethoxyphenyl)methyl]pyridine-3-carboxamide
CID 23130542
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
3,3-dimethyl-5-oxo-N-(4-phenylmethoxyphenyl)-5-[2-(pyridine-3-carbonyl)hydrazinyl]pentanamide
CID 3888053
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 1297746) is N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1.
What is the InChIKey of N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is ZEOAJUAXNUPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c24-19(16-7-4-12-21-13-16)23-20(26)22-17-8-10-18(11-9-17)25-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,22,23,24,26).
What are the key properties of N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1297746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).