5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

C15H18N2OS2 — CID 135407383

IUPAC5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESC=CCSc1nc(Cc2cccs2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C15H18N2OS2/c1-4-7-20-15-16-12(9-11-6-5-8-19-11)13(10(2)3)14(18)17-15/h4-6,8,10H,1,7,9H2,2-3H3,(H,16,17,18)
InChIKeyBFAACXZPFYPNRY-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.82
Rot. Bonds6

About 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one

5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135407383) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135407383
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one
SMILESC=CCSc1nc(Cc2cccs2)c(C(C)C)c(=O)[nH]1
InChIInChI=1S/C15H18N2OS2/c1-4-7-20-15-16-12(9-11-6-5-8-19-11)13(10(2)3)14(18)17-15/h4-6,8,10H,1,7,9H2,2-3H3,(H,16,17,18)
InChIKeyBFAACXZPFYPNRY-UHFFFAOYSA-N
XLogP3.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one (CID 135407383) is 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is C=CCSc1nc(Cc2cccs2)c(C(C)C)c(=O)[nH]1.
What is the InChIKey of 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is BFAACXZPFYPNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-4-7-20-15-16-12(9-11-6-5-8-19-11)13(10(2)3)14(18)17-15/h4-6,8,10H,1,7,9H2,2-3H3,(H,16,17,18).
What are the key properties of 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one?
5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 306.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-prop-2-enylsulfanyl-4-(thiophen-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135407383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).