5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C13H15N3OS — CID 21149669

IUPAC5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCN(Cc1c[nH]c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C13H15N3OS/c1-2-16(11-6-4-3-5-7-11)9-10-8-14-13(18)15-12(10)17/h3-8H,2,9H2,1H3,(H2,14,15,17,18)
InChIKeyDPDHHUVPHYMCBT-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.46
Rot. Bonds4

About 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 21149669) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID21149669
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCN(Cc1c[nH]c(=S)[nH]c1=O)c1ccccc1
InChIInChI=1S/C13H15N3OS/c1-2-16(11-6-4-3-5-7-11)9-10-8-14-13(18)15-12(10)17/h3-8H,2,9H2,1H3,(H2,14,15,17,18)
InChIKeyDPDHHUVPHYMCBT-UHFFFAOYSA-N
XLogP2.46
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 21149669) is 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CCN(Cc1c[nH]c(=S)[nH]c1=O)c1ccccc1.
What is the InChIKey of 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DPDHHUVPHYMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-16(11-6-4-3-5-7-11)9-10-8-14-13(18)15-12(10)17/h3-8H,2,9H2,1H3,(H2,14,15,17,18).
What are the key properties of 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 21149669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).