4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C11H18N2OS2 — CID 136686635

IUPAC4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(SCC(C)C)n1
InChIInChI=1S/C11H18N2OS2/c1-4-15-7-9-5-10(14)13-11(12-9)16-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,12,13,14)
InChIKeyAGHFKUMNYLEHPS-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.77
Rot. Bonds6

About 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 136686635) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID136686635
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCSCc1cc(=O)[nH]c(SCC(C)C)n1
InChIInChI=1S/C11H18N2OS2/c1-4-15-7-9-5-10(14)13-11(12-9)16-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,12,13,14)
InChIKeyAGHFKUMNYLEHPS-UHFFFAOYSA-N
XLogP2.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one
CID 137014941
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136686636
4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686722
N-(4-acetamidophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686720
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 136686496
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 136686508
N-(2,5-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686605
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136686601
N-(2,5-dimethoxyphenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686581
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 136686635) is 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is CCSCc1cc(=O)[nH]c(SCC(C)C)n1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is AGHFKUMNYLEHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS2/c1-4-15-7-9-5-10(14)13-11(12-9)16-6-8(2)3/h5,8H,4,6-7H2,1-3H3,(H,12,13,14).
What are the key properties of 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 258.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136686635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).