1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

C18H21N3OS — CID 839885

IUPAC1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C18H21N3OS/c1-13-16(14(2)22)17(20-10-6-7-11-20)19-18(23)21(13)12-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKeyCZFHZZCBGXNCAC-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.77
Rot. Bonds4

About 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 839885) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID839885
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C18H21N3OS/c1-13-16(14(2)22)17(20-10-6-7-11-20)19-18(23)21(13)12-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKeyCZFHZZCBGXNCAC-UHFFFAOYSA-N
XLogP3.77
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 839885) is 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCCC2)nc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is CZFHZZCBGXNCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-16(14(2)22)17(20-10-6-7-11-20)19-18(23)21(13)12-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-12H2,1-2H3.
What are the key properties of 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 327.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 839885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).