N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide

C20H17N3OS — CID 823816

IUPACN-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide
SMILESCc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)
InChIKeyMBDKMTNWROYAPG-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.18
Rot. Bonds3

About N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide

N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 823816) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide
PubChem CID823816
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC NameN-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide
SMILESCc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25)
InChIKeyMBDKMTNWROYAPG-UHFFFAOYSA-N
XLogP4.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.18
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

1,3-Benzenedicarboxamide, N,N'-bis(6-methyl-2-pyridinyl)-
CID 720149
N-(4,6-diphenylpyrimidin-2-yl)benzamide
CID 11314132
N-(2,6-diphenylpyrimidin-4-yl)benzamide
CID 11245073
3-Methyl-N-(6-methyl-2-pyridinyl)benzamide
CID 966005
2,3-Dihydro-3-(6-methyl-2-pyridinyl)-2-thioxo-4(1H)-quinazolinone
CID 2561763
N-(4,6-dimethylpyridin-2-yl)-2-phenylbutanamide
CID 2852109
N-(pyridin-2-yl)biphenyl-4-carboxamide
CID 669449
N-(2-quinolinyl)benzamide
CID 2812454
4-methyl-N-quinolin-2-ylbenzamide
CID 2812455
N-[[(6-methyl-2-pyridinyl)amino]-oxomethyl]benzamide
CID 5093257
N-(6-benzamidopyridin-2-yl)benzamide
CID 1736518
Benzamide, p-amino-N-(6-methyl-2-pyridyl)-
CID 37553

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide (CID 823816) is N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide is Cc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is MBDKMTNWROYAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-14-6-5-9-18(21-14)22-20(25)23-19(24)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,21,22,23,24,25).
What are the key properties of N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide?
N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 347.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 823816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).