(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H13N3O3S — CID 7461797

IUPAC(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)[C@H]1/C=N/CCO
InChIInChI=1S/C10H13N3O3S/c14-4-3-11-5-7-8(15)12-10(17)13(9(7)16)6-1-2-6/h5-7,14H,1-4H2,(H,12,15,17)/b11-5+/t7-/m0/s1
InChIKeyFJYSDYLHKIFXFT-AUEGDVLESA-N
MW255.30 g/mol
LogP-0.93
Rot. Bonds4

About (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461797) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461797
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)[C@H]1/C=N/CCO
InChIInChI=1S/C10H13N3O3S/c14-4-3-11-5-7-8(15)12-10(17)13(9(7)16)6-1-2-6/h5-7,14H,1-4H2,(H,12,15,17)/b11-5+/t7-/m0/s1
InChIKeyFJYSDYLHKIFXFT-AUEGDVLESA-N
XLogP-0.93
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461797) is (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CC2)C(=O)[C@H]1/C=N/CCO.
What is the InChIKey of (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FJYSDYLHKIFXFT-AUEGDVLESA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-4-3-11-5-7-8(15)12-10(17)13(9(7)16)6-1-2-6/h5-7,14H,1-4H2,(H,12,15,17)/b11-5+/t7-/m0/s1.
What are the key properties of (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 255.30 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-cyclopropyl-5-(2-hydroxyethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).