5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione

C14H18N2O2S — CID 171984184

IUPAC5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCc1ccc(-c2c[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C14H18N2O2S/c1-2-3-4-5-6-10-7-8-12(19-10)11-9-15-14(18)16-13(11)17/h7-9H,2-6H2,1H3,(H2,15,16,17,18)
InChIKeyRFYUBQHSVCVWKG-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.91
Rot. Bonds6

About 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione

5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione (PubChem CID 171984184) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione
PubChem CID171984184
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCc1ccc(-c2c[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C14H18N2O2S/c1-2-3-4-5-6-10-7-8-12(19-10)11-9-15-14(18)16-13(11)17/h7-9H,2-6H2,1H3,(H2,15,16,17,18)
InChIKeyRFYUBQHSVCVWKG-UHFFFAOYSA-N
XLogP2.91
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.91
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 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione (CID 171984184) is 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione is CCCCCCc1ccc(-c2c[nH]c(=O)[nH]c2=O)s1.
What is the InChIKey of 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is RFYUBQHSVCVWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-3-4-5-6-10-7-8-12(19-10)11-9-15-14(18)16-13(11)17/h7-9H,2-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione?
5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 278.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hexylthiophen-2-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 171984184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).