(4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate

C21H21N3O2S2 — CID 135419379

IUPAC(4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c(O)nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N3O2S2/c1-3-23(4-2)21(27)28-17-19(25)22-18(15-11-7-5-8-12-15)24(20(17)26)16-13-9-6-10-14-16/h5-14,25H,3-4H2,1-2H3
InChIKeyWTMCKNWQBUZJMZ-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.32
Rot. Bonds5

About (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate

(4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate (PubChem CID 135419379) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate
PubChem CID135419379
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name(4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c(O)nc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H21N3O2S2/c1-3-23(4-2)21(27)28-17-19(25)22-18(15-11-7-5-8-12-15)24(20(17)26)16-13-9-6-10-14-16/h5-14,25H,3-4H2,1-2H3
InChIKeyWTMCKNWQBUZJMZ-UHFFFAOYSA-N
XLogP4.32
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
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 (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate (CID 135419379) is (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1c(O)nc(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate?
The InChIKey is WTMCKNWQBUZJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-3-23(4-2)21(27)28-17-19(25)22-18(15-11-7-5-8-12-15)24(20(17)26)16-13-9-6-10-14-16/h5-14,25H,3-4H2,1-2H3.
What are the key properties of (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate?
(4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate has a molecular weight of 411.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-oxo-1,2-diphenylpyrimidin-5-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 135419379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).