4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one

C12H10N4OS — CID 137180174

IUPAC4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Cc1ccc(C=Nc2cc(=O)[nH]c(N=C)n2)s1
InChIInChI=1S/C12H10N4OS/c1-3-8-4-5-9(18-8)7-14-10-6-11(17)16-12(13-2)15-10/h3-7H,1-2H2,(H,15,16,17)
InChIKeyZKRKZHGXFZENMX-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.56
Rot. Bonds4

About 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one

4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one (PubChem CID 137180174) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one
PubChem CID137180174
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one
SMILESC=Cc1ccc(C=Nc2cc(=O)[nH]c(N=C)n2)s1
InChIInChI=1S/C12H10N4OS/c1-3-8-4-5-9(18-8)7-14-10-6-11(17)16-12(13-2)15-10/h3-7H,1-2H2,(H,15,16,17)
InChIKeyZKRKZHGXFZENMX-UHFFFAOYSA-N
XLogP2.56
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one (CID 137180174) is 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one is C=Cc1ccc(C=Nc2cc(=O)[nH]c(N=C)n2)s1.
What is the InChIKey of 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one?
The InChIKey is ZKRKZHGXFZENMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-3-8-4-5-9(18-8)7-14-10-6-11(17)16-12(13-2)15-10/h3-7H,1-2H2,(H,15,16,17).
What are the key properties of 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one?
4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one has a molecular weight of 258.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137180174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).