4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C22H21N3OS — CID 1317508

IUPAC4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-16-3-7-19(8-4-16)21(26)25-22(27)24-20-9-5-17(6-10-20)15-18-11-13-23-14-12-18/h3-14H,2,15H2,1H3,(H2,24,25,26,27)
InChIKeyCEACYRRSKPVFOZ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.36
Rot. Bonds5

About 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide

4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1317508) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1317508
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1
InChIInChI=1S/C22H21N3OS/c1-2-16-3-7-19(8-4-16)21(26)25-22(27)24-20-9-5-17(6-10-20)15-18-11-13-23-14-12-18/h3-14H,2,15H2,1H3,(H2,24,25,26,27)
InChIKeyCEACYRRSKPVFOZ-UHFFFAOYSA-N
XLogP4.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 2993529
3,5-dichloro-4-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1395484
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
4-ethyl-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17100484
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892
N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1317508) is 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CEACYRRSKPVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-2-16-3-7-19(8-4-16)21(26)25-22(27)24-20-9-5-17(6-10-20)15-18-11-13-23-14-12-18/h3-14H,2,15H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 375.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1317508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).