1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C11H17N3O2S — CID 121205427

IUPAC1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CCNCCO)CCC2
InChIInChI=1S/C11H17N3O2S/c15-7-5-12-4-6-14-9-3-1-2-8(9)10(17)13-11(14)16/h12,15H,1-7H2,(H,13,16,17)
InChIKeyOARJWEHCVDXOMA-UHFFFAOYSA-N
MW255.34 g/mol
LogP-0.02
Rot. Bonds5

About 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 121205427) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID121205427
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CCNCCO)CCC2
InChIInChI=1S/C11H17N3O2S/c15-7-5-12-4-6-14-9-3-1-2-8(9)10(17)13-11(14)16/h12,15H,1-7H2,(H,13,16,17)
InChIKeyOARJWEHCVDXOMA-UHFFFAOYSA-N
XLogP-0.02
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 121205427) is 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1CCNCCO)CCC2.
What is the InChIKey of 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is OARJWEHCVDXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c15-7-5-12-4-6-14-9-3-1-2-8(9)10(17)13-11(14)16/h12,15H,1-7H2,(H,13,16,17).
What are the key properties of 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 255.34 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethylamino)ethyl]-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 121205427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).