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

C10H15N3O3S — CID 7695294

IUPAC(5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCC/N=C/[C@@H]1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C10H15N3O3S/c1-13-9(15)7(8(14)12-10(13)17)6-11-4-3-5-16-2/h6-7H,3-5H2,1-2H3,(H,12,14,17)/b11-6+/t7-/m1/s1
InChIKeyMZNWXQXFFZWJKV-PKTIUJEHSA-N
MW257.31 g/mol
LogP-0.42
Rot. Bonds5

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

(5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7695294) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7695294
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name(5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOCCC/N=C/[C@@H]1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C10H15N3O3S/c1-13-9(15)7(8(14)12-10(13)17)6-11-4-3-5-16-2/h6-7H,3-5H2,1-2H3,(H,12,14,17)/b11-6+/t7-/m1/s1
InChIKeyMZNWXQXFFZWJKV-PKTIUJEHSA-N
XLogP-0.42
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
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 (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7695294) is (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COCCC/N=C/[C@@H]1C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MZNWXQXFFZWJKV-PKTIUJEHSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-9(15)7(8(14)12-10(13)17)6-11-4-3-5-16-2/h6-7H,3-5H2,1-2H3,(H,12,14,17)/b11-6+/t7-/m1/s1.
What are the key properties of (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 257.31 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-methoxypropyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7695294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).