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

C10H15N3O2S — CID 7695252

IUPAC1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)C/N=C/C1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C10H15N3O2S/c1-6(2)4-11-5-7-8(14)12-10(16)13(3)9(7)15/h5-7H,4H2,1-3H3,(H,12,14,16)/b11-5+
InChIKeyHLRKDGQJXDNTLG-VZUCSPMQSA-N
MW241.32 g/mol
LogP0.20
Rot. Bonds3

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

1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7695252) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7695252
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)C/N=C/C1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C10H15N3O2S/c1-6(2)4-11-5-7-8(14)12-10(16)13(3)9(7)15/h5-7H,4H2,1-3H3,(H,12,14,16)/b11-5+
InChIKeyHLRKDGQJXDNTLG-VZUCSPMQSA-N
XLogP0.20
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7695252) is 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)C/N=C/C1C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HLRKDGQJXDNTLG-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-6(2)4-11-5-7-8(14)12-10(16)13(3)9(7)15/h5-7H,4H2,1-3H3,(H,12,14,16)/b11-5+.
What are the key properties of 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 241.32 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7695252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).