6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C16H19N3OS — CID 166989988

IUPAC6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC/N=C/c1c(-c2ccc(C(C)(C)C)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H19N3OS/c1-16(2,3)11-7-5-10(6-8-11)13-12(9-17-4)14(20)19-15(21)18-13/h5-9H,1-4H3,(H2,18,19,20,21)/b17-9+
InChIKeyAHLZOPZMSQWMGY-RQZCQDPDSA-N
MW301.42 g/mol
LogP3.45
Rot. Bonds2

About 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 166989988) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID166989988
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC/N=C/c1c(-c2ccc(C(C)(C)C)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H19N3OS/c1-16(2,3)11-7-5-10(6-8-11)13-12(9-17-4)14(20)19-15(21)18-13/h5-9H,1-4H3,(H2,18,19,20,21)/b17-9+
InChIKeyAHLZOPZMSQWMGY-RQZCQDPDSA-N
XLogP3.45
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 166989988) is 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is C/N=C/c1c(-c2ccc(C(C)(C)C)cc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AHLZOPZMSQWMGY-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-16(2,3)11-7-5-10(6-8-11)13-12(9-17-4)14(20)19-15(21)18-13/h5-9H,1-4H3,(H2,18,19,20,21)/b17-9+.
What are the key properties of 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 301.42 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-5-(methyliminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 166989988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).