(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H15N3O3S — CID 7461831

IUPAC(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)[C@@H]1/C=N/CCCO
InChIInChI=1S/C11H15N3O3S/c15-5-1-4-12-6-8-9(16)13-11(18)14(10(8)17)7-2-3-7/h6-8,15H,1-5H2,(H,13,16,18)/b12-6+/t8-/m1/s1
InChIKeyZQHONIBAUPVFLQ-OPYOOOJUSA-N
MW269.33 g/mol
LogP-0.54
Rot. Bonds5

About (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461831) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461831
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)[C@@H]1/C=N/CCCO
InChIInChI=1S/C11H15N3O3S/c15-5-1-4-12-6-8-9(16)13-11(18)14(10(8)17)7-2-3-7/h6-8,15H,1-5H2,(H,13,16,18)/b12-6+/t8-/m1/s1
InChIKeyZQHONIBAUPVFLQ-OPYOOOJUSA-N
XLogP-0.54
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.54
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'}

Analyze (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

3-[(1-cyclopropyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-diethylazanium
CID 7474343
5-(3-methoxypropyliminomethyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012012
(5S)-1-[(2R)-butan-2-yl]-5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461873
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368213
(5S)-1-[(2R)-butan-2-yl]-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474444
(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368132
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7584123
1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7000283
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
(3R)-3-(2-hydroxyethyliminomethyl)pyrrolidine-2,4-dione
CID 6999435

Frequently Asked Questions

What is the IUPAC name of (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461831) is (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CC2)C(=O)[C@@H]1/C=N/CCCO.
What is the InChIKey of (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZQHONIBAUPVFLQ-OPYOOOJUSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-5-1-4-12-6-8-9(16)13-11(18)14(10(8)17)7-2-3-7/h6-8,15H,1-5H2,(H,13,16,18)/b12-6+/t8-/m1/s1.
What are the key properties of (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 269.33 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).