1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C14H14N2OS — CID 10858162

IUPAC1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccccc2)c2c1CCC2
InChIInChI=1S/C14H14N2OS/c17-13-11-7-4-8-12(11)16(14(18)15-13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,17,18)
InChIKeyQDYUURKQEYDILR-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.44
Rot. Bonds2

About 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 10858162) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID10858162
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccccc2)c2c1CCC2
InChIInChI=1S/C14H14N2OS/c17-13-11-7-4-8-12(11)16(14(18)15-13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,17,18)
InChIKeyQDYUURKQEYDILR-UHFFFAOYSA-N
XLogP2.44
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.44
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-Phenyl-2-thiouracil
CID 697057
N-(pyrrolidin-1-ylcarbonothioyl)benzamide
CID 696261
N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1792233
1-benzyl-3,7-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
CID 3708081
7-benzyl-3-methyl-8-sulfanyl-3,7-dihydro-1H-purine-2,6-dione
CID 824412
N-((2-Mercapto-4-methyl-6-oxo-1(6H)-pyrimidinyl)methyl)benzamide
CID 775333
1-benzyl-2-hydroxy-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 2306641
2-(benzylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
CID 135513632
6-(4-fluorobenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 2150401
N-[(2-methyl-1-piperidinyl)carbonothioyl]benzamide
CID 2856745
Benzamide, N-(1-piperidinylthioxomethyl)-
CID 696285
1-Benzyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
CID 3003827

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 10858162) is 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccccc2)c2c1CCC2.
What is the InChIKey of 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is QDYUURKQEYDILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-13-11-7-4-8-12(11)16(14(18)15-13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,17,18).
What are the key properties of 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 258.35 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 10858162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).