5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C9H13N3O3S — CID 7033512

IUPAC5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H13N3O3S/c1-15-4-2-3-10-5-6-7(13)11-9(16)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,16)/b10-5+
InChIKeyBPBFVXQSGPDUHF-BJMVGYQFSA-N
MW243.29 g/mol
LogP-0.76
Rot. Bonds5

About 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7033512) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7033512
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H13N3O3S/c1-15-4-2-3-10-5-6-7(13)11-9(16)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,16)/b10-5+
InChIKeyBPBFVXQSGPDUHF-BJMVGYQFSA-N
XLogP-0.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.76
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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Related Compounds

5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
5-[[(2S)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944526
5-(Butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029535
5-(Hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029536
5-[3-[(3R)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7031572
5-[3-[(3S)-heptan-3-yl]oxypropyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7031573
5-(3-Hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7033513
5-(Propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7113713
3-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
CID 7367754
5-[3-(Dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367755
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368109
5-[3-(Diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461124

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7033512) is 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BPBFVXQSGPDUHF-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-15-4-2-3-10-5-6-7(13)11-9(16)12-8(6)14/h5-6H,2-4H2,1H3,(H2,11,12,13,14,16)/b10-5+.
What are the key properties of 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 243.29 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7033512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).