1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide

C21H20N4O3S — CID 134144096

IUPAC1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2ccc(OC)cc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C21H20N4O3S/c1-3-25-13-17(18(23-21(25)27)14-7-5-4-6-8-14)19(26)24-20(29)22-15-9-11-16(28-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,24,26,29)
InChIKeyXKLBPJRQLLTZKA-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.07
Rot. Bonds5

About 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide

1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide (PubChem CID 134144096) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide
PubChem CID134144096
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2ccc(OC)cc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C21H20N4O3S/c1-3-25-13-17(18(23-21(25)27)14-7-5-4-6-8-14)19(26)24-20(29)22-15-9-11-16(28-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,24,26,29)
InChIKeyXKLBPJRQLLTZKA-UHFFFAOYSA-N
XLogP3.07
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide (CID 134144096) is 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide is CCn1cc(C(=O)NC(=S)Nc2ccc(OC)cc2)c(-c2ccccc2)nc1=O.
What is the InChIKey of 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide?
The InChIKey is XKLBPJRQLLTZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-25-13-17(18(23-21(25)27)14-7-5-4-6-8-14)19(26)24-20(29)22-15-9-11-16(28-2)12-10-15/h4-13H,3H2,1-2H3,(H2,22,24,26,29).
What are the key properties of 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide?
1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]-2-oxo-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 134144096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).