2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

C8H13N3OS — CID 61385767

IUPAC2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCNCCSc1nccc(=O)[nH]1
InChIInChI=1S/C8H13N3OS/c1-2-9-5-6-13-8-10-4-3-7(12)11-8/h3-4,9H,2,5-6H2,1H3,(H,10,11,12)
InChIKeyVDHSTYHQMQYVKJ-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.47
Rot. Bonds5

About 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one

2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 61385767) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID61385767
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
SMILESCCNCCSc1nccc(=O)[nH]1
InChIInChI=1S/C8H13N3OS/c1-2-9-5-6-13-8-10-4-3-7(12)11-8/h3-4,9H,2,5-6H2,1H3,(H,10,11,12)
InChIKeyVDHSTYHQMQYVKJ-UHFFFAOYSA-N
XLogP0.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one (CID 61385767) is 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is CCNCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is VDHSTYHQMQYVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-9-5-6-13-8-10-4-3-7(12)11-8/h3-4,9H,2,5-6H2,1H3,(H,10,11,12).
What are the key properties of 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one?
2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 199.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 61385767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).