dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium

C11H19N4O2S+ — CID 7368108

IUPACdimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
SMILESCN1C(=O)[C@H](/C=N/CCC[NH+](C)C)C(=O)NC1=S
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)/p+1/b12-7+/t8-/m1/s1
InChIKeyBTZBFVDULXPGES-LQGZHCLWSA-O
MW271.37 g/mol
LogP-1.92
Rot. Bonds5

About dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium

dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium (PubChem CID 7368108) has the molecular formula C11H19N4O2S+ and a molecular weight of 271.37 g/mol. Its IUPAC name is dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
PubChem CID7368108
Molecular FormulaC11H19N4O2S+
Molecular Weight271.37 g/mol
Exact Mass271.12
IUPAC Namedimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium
SMILESCN1C(=O)[C@H](/C=N/CCC[NH+](C)C)C(=O)NC1=S
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)/p+1/b12-7+/t8-/m1/s1
InChIKeyBTZBFVDULXPGES-LQGZHCLWSA-O
XLogP-1.92
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium (CID 7368108) is dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium is CN1C(=O)[C@H](/C=N/CCC[NH+](C)C)C(=O)NC1=S.
What is the InChIKey of dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
The InChIKey is BTZBFVDULXPGES-LQGZHCLWSA-O. 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)/p+1/b12-7+/t8-/m1/s1.
What are the key properties of dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium?
dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium has a molecular weight of 271.37 g/mol, XLogP of -1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(5R)-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]propyl]azanium is sourced from PubChem (CID 7368108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).