6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione

C9H14N2O2S — CID 18974300

IUPAC6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCSCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-2-3-4-14-6-7-5-8(12)11-9(13)10-7/h5H,2-4,6H2,1H3,(H2,10,11,12,13)
InChIKeyIQUALAPSBSKLOO-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.10
Rot. Bonds5

About 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione

6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 18974300) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID18974300
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCSCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-2-3-4-14-6-7-5-8(12)11-9(13)10-7/h5H,2-4,6H2,1H3,(H2,10,11,12,13)
InChIKeyIQUALAPSBSKLOO-UHFFFAOYSA-N
XLogP1.10
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione (CID 18974300) is 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione is CCCCSCc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is IQUALAPSBSKLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-3-4-14-6-7-5-8(12)11-9(13)10-7/h5H,2-4,6H2,1H3,(H2,10,11,12,13).
What are the key properties of 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione?
6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 214.29 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylsulfanylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 18974300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).