6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one

C8H13N3OS — CID 2725445

IUPAC6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCn1c(=O)cc(N)[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-2-3-4-11-7(12)5-6(9)10-8(11)13/h5H,2-4,9H2,1H3,(H,10,13)
InChIKeyURGUMNLGVOCPDB-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.29
Rot. Bonds3

About 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one

6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2725445) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2725445
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCn1c(=O)cc(N)[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-2-3-4-11-7(12)5-6(9)10-8(11)13/h5H,2-4,9H2,1H3,(H,10,13)
InChIKeyURGUMNLGVOCPDB-UHFFFAOYSA-N
XLogP1.29
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2725445) is 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCn1c(=O)cc(N)[nH]c1=S.
What is the InChIKey of 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is URGUMNLGVOCPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-2-3-4-11-7(12)5-6(9)10-8(11)13/h5H,2-4,9H2,1H3,(H,10,13).
What are the key properties of 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 199.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-butyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2725445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).