5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H25N3O3S — CID 7031572

IUPAC5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC[C@@H](CC)OCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C15H25N3O3S/c1-3-5-7-11(4-2)21-9-6-8-16-10-12-13(19)17-15(22)18-14(12)20/h10-12H,3-9H2,1-2H3,(H2,17,18,19,20,22)/b16-10+/t11-/m1/s1
InChIKeyIOYOOGANQINPKL-HPUUJOOBSA-N
MW327.45 g/mol
LogP1.58
Rot. Bonds10

About 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7031572) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7031572
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC[C@@H](CC)OCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C15H25N3O3S/c1-3-5-7-11(4-2)21-9-6-8-16-10-12-13(19)17-15(22)18-14(12)20/h10-12H,3-9H2,1-2H3,(H2,17,18,19,20,22)/b16-10+/t11-/m1/s1
InChIKeyIOYOOGANQINPKL-HPUUJOOBSA-N
XLogP1.58
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7031572) is 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC[C@@H](CC)OCCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IOYOOGANQINPKL-HPUUJOOBSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-3-5-7-11(4-2)21-9-6-8-16-10-12-13(19)17-15(22)18-14(12)20/h10-12H,3-9H2,1-2H3,(H2,17,18,19,20,22)/b16-10+/t11-/m1/s1.
What are the key properties of 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 327.45 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7031572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).