(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H18N4O2S — CID 7368109

IUPAC(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)CCC/N=C/[C@@H]1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C11H18N4O2S/c1-14(2)6-4-5-12-7-8-9(16)13-11(18)15(3)10(8)17/h7-8H,4-6H2,1-3H3,(H,13,16,18)/b12-7+/t8-/m1/s1
InChIKeyBTZBFVDULXPGES-LQGZHCLWSA-N
MW270.36 g/mol
LogP-0.50
Rot. Bonds5

About (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368109) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368109
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)CCC/N=C/[C@@H]1C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C11H18N4O2S/c1-14(2)6-4-5-12-7-8-9(16)13-11(18)15(3)10(8)17/h7-8H,4-6H2,1-3H3,(H,13,16,18)/b12-7+/t8-/m1/s1
InChIKeyBTZBFVDULXPGES-LQGZHCLWSA-N
XLogP-0.50
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-0.50
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-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368109) is (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)CCC/N=C/[C@@H]1C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BTZBFVDULXPGES-LQGZHCLWSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-14(2)6-4-5-12-7-8-9(16)13-11(18)15(3)10(8)17/h7-8H,4-6H2,1-3H3,(H,13,16,18)/b12-7+/t8-/m1/s1.
What are the key properties of (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 270.36 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-(dimethylamino)propyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).