1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C20H19N3OS — CID 873925

IUPAC1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(NCc2ccccc2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C20H19N3OS/c1-14-18(15(2)24)19(21-13-16-9-5-3-6-10-16)22-20(25)23(14)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,21,22,25)
InChIKeyXBONJICURVDWBH-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.72
Rot. Bonds5

About 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 873925) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID873925
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(NCc2ccccc2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C20H19N3OS/c1-14-18(15(2)24)19(21-13-16-9-5-3-6-10-16)22-20(25)23(14)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,21,22,25)
InChIKeyXBONJICURVDWBH-UHFFFAOYSA-N
XLogP4.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 747912
CID 747912
CID 687391
CID 687391
CID 1358228
CID 1358228
CID 873512
CID 873512
CID 892486
CID 892486
CID 1315815
CID 1315815
CID 1343548
CID 1343548
CID 1357539
CID 1357539
CID 1520411
CID 1520411
CID 5184323
CID 5184323
CID 1011124
CID 1011124
CID 1826779
CID 1826779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 873925) is 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(NCc2ccccc2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is XBONJICURVDWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-18(15(2)24)19(21-13-16-9-5-3-6-10-16)22-20(25)23(14)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,21,22,25).
What are the key properties of 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 349.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 873925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).