1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea

C23H25N3OS — CID 6320557

IUPAC1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea
SMILESCCc1c(C)[nH]c(=O)c(NC(=S)Nc2ccccc2)c1Cc1cccc(C)c1
InChIInChI=1S/C23H25N3OS/c1-4-19-16(3)24-22(27)21(20(19)14-17-10-8-9-15(2)13-17)26-23(28)25-18-11-6-5-7-12-18/h5-13H,4,14H2,1-3H3,(H,24,27)(H2,25,26,28)
InChIKeyJCWPMVZXLZRWNH-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.95
Rot. Bonds5

About 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea

1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea (PubChem CID 6320557) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea
PubChem CID6320557
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea
SMILESCCc1c(C)[nH]c(=O)c(NC(=S)Nc2ccccc2)c1Cc1cccc(C)c1
InChIInChI=1S/C23H25N3OS/c1-4-19-16(3)24-22(27)21(20(19)14-17-10-8-9-15(2)13-17)26-23(28)25-18-11-6-5-7-12-18/h5-13H,4,14H2,1-3H3,(H,24,27)(H2,25,26,28)
InChIKeyJCWPMVZXLZRWNH-UHFFFAOYSA-N
XLogP4.95
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea?
The IUPAC name of 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea (CID 6320557) is 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea is CCc1c(C)[nH]c(=O)c(NC(=S)Nc2ccccc2)c1Cc1cccc(C)c1.
What is the InChIKey of 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea?
The InChIKey is JCWPMVZXLZRWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-4-19-16(3)24-22(27)21(20(19)14-17-10-8-9-15(2)13-17)26-23(28)25-18-11-6-5-7-12-18/h5-13H,4,14H2,1-3H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea?
1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea has a molecular weight of 391.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-3-phenylthiourea is sourced from PubChem (CID 6320557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).