1-propyl-2-sulfanylidene-1,3-diazinan-4-one

C7H12N2OS — CID 4233756

IUPAC1-propyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCN1CCC(=O)NC1=S
InChIInChI=1S/C7H12N2OS/c1-2-4-9-5-3-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11)
InChIKeySOOBNDGDTQFVDL-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.50
Rot. Bonds2

About 1-propyl-2-sulfanylidene-1,3-diazinan-4-one

1-propyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 4233756) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-propyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-propyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID4233756
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name1-propyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCN1CCC(=O)NC1=S
InChIInChI=1S/C7H12N2OS/c1-2-4-9-5-3-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11)
InChIKeySOOBNDGDTQFVDL-UHFFFAOYSA-N
XLogP0.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-propyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1-propyl-2-sulfanylidene-1,3-diazinan-4-one (CID 4233756) is 1-propyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-propyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-propyl-2-sulfanylidene-1,3-diazinan-4-one is CCCN1CCC(=O)NC1=S.
What is the InChIKey of 1-propyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is SOOBNDGDTQFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-4-9-5-3-6(10)8-7(9)11/h2-5H2,1H3,(H,8,10,11).
What are the key properties of 1-propyl-2-sulfanylidene-1,3-diazinan-4-one?
1-propyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 172.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 4233756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).