6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C20H14N4O2S — CID 59700786

IUPAC6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)NC(=S)Nc2cccc(Oc3ccccc3)c2)cn1
InChIInChI=1S/C20H14N4O2S/c21-12-16-10-9-14(13-22-16)19(25)24-20(27)23-15-5-4-8-18(11-15)26-17-6-2-1-3-7-17/h1-11,13H,(H2,23,24,25,27)
InChIKeyLBQYJTKTAFVLBL-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.87
Rot. Bonds4

About 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide

6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 59700786) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID59700786
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(C(=O)NC(=S)Nc2cccc(Oc3ccccc3)c2)cn1
InChIInChI=1S/C20H14N4O2S/c21-12-16-10-9-14(13-22-16)19(25)24-20(27)23-15-5-4-8-18(11-15)26-17-6-2-1-3-7-17/h1-11,13H,(H2,23,24,25,27)
InChIKeyLBQYJTKTAFVLBL-UHFFFAOYSA-N
XLogP3.87
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.87
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

N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 25174029
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane
CID 142899413
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 801924
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 59700786) is 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide is N#Cc1ccc(C(=O)NC(=S)Nc2cccc(Oc3ccccc3)c2)cn1.
What is the InChIKey of 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is LBQYJTKTAFVLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c21-12-16-10-9-14(13-22-16)19(25)24-20(27)23-15-5-4-8-18(11-15)26-17-6-2-1-3-7-17/h1-11,13H,(H2,23,24,25,27).
What are the key properties of 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 374.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 59700786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).