6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one

C7H11N3OS — CID 816920

IUPAC6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C7H11N3OS/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)
InChIKeySMHJPGXXWFYLLL-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.90
Rot. Bonds2

About 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one

6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 816920) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one
PubChem CID816920
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCn1c(N)cc(=O)[nH]c1=S
InChIInChI=1S/C7H11N3OS/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12)
InChIKeySMHJPGXXWFYLLL-UHFFFAOYSA-N
XLogP0.90
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.90
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-1-propyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one (CID 816920) is 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one is CCCn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SMHJPGXXWFYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-2-3-10-5(8)4-6(11)9-7(10)12/h4H,2-3,8H2,1H3,(H,9,11,12).
What are the key properties of 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one?
6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 185.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-propyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 816920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).