6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione

C17H18N2OS — CID 106482034

IUPAC6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(C2Cc3ccccc3O2)n1
InChIInChI=1S/C17H18N2OS/c21-16-10-13(11-5-1-2-6-11)18-17(19-16)15-9-12-7-3-4-8-14(12)20-15/h3-4,7-8,10-11,15H,1-2,5-6,9H2,(H,18,19,21)
InChIKeySURMQOAMKQFZRX-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.47
Rot. Bonds2

About 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione

6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106482034) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
PubChem CID106482034
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(C2Cc3ccccc3O2)n1
InChIInChI=1S/C17H18N2OS/c21-16-10-13(11-5-1-2-6-11)18-17(19-16)15-9-12-7-3-4-8-14(12)20-15/h3-4,7-8,10-11,15H,1-2,5-6,9H2,(H,18,19,21)
InChIKeySURMQOAMKQFZRX-UHFFFAOYSA-N
XLogP4.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrimidine-4-thione
CID 106478570
2-(2,3-dihydro-1-benzofuran-2-yl)-3H-benzimidazole-5-carbonitrile
CID 79004311
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996
6-cyclopentyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106481945
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823
2-(2,3-dihydro-1-benzofuran-2-yl)-7-methyl-1H-imidazo[4,5-b]pyridine
CID 63723670
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475236
2-(2,3-dihydro-1-benzofuran-2-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164370
3-(2,3-dihydro-1-benzofuran-2-yl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104912019
6-cyclopentyl-2-(1,4-dimethyl-1,4-diazepan-2-yl)-1H-pyrimidine-4-thione
CID 106481923
2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481904
6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106481822

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione (CID 106482034) is 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione is S=c1cc(C2CCCC2)[nH]c(C2Cc3ccccc3O2)n1.
What is the InChIKey of 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is SURMQOAMKQFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c21-16-10-13(11-5-1-2-6-11)18-17(19-16)15-9-12-7-3-4-8-14(12)20-15/h3-4,7-8,10-11,15H,1-2,5-6,9H2,(H,18,19,21).
What are the key properties of 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione?
6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 298.41 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-(2,3-dihydro-1-benzofuran-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).