3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium

C10H17N4O2S+ — CID 7367754

IUPAC3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H16N4O2S/c1-14(2)5-3-4-11-6-7-8(15)12-10(17)13-9(7)16/h6-7H,3-5H2,1-2H3,(H2,12,13,15,16,17)/p+1/b11-6+
InChIKeyRTTLVJOTCCGYFL-IZZDOVSWSA-O
MW257.34 g/mol
LogP-2.26
Rot. Bonds5

About 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium

3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium (PubChem CID 7367754) has the molecular formula C10H17N4O2S+ and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
PubChem CID7367754
Molecular FormulaC10H17N4O2S+
Molecular Weight257.34 g/mol
Exact Mass257.11
IUPAC Name3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H16N4O2S/c1-14(2)5-3-4-11-6-7-8(15)12-10(17)13-9(7)16/h6-7H,3-5H2,1-2H3,(H2,12,13,15,16,17)/p+1/b11-6+
InChIKeyRTTLVJOTCCGYFL-IZZDOVSWSA-O
XLogP-2.26
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
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 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium (CID 7367754) is 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium is C[NH+](C)CCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
The InChIKey is RTTLVJOTCCGYFL-IZZDOVSWSA-O. The full InChI is InChI=1S/C10H16N4O2S/c1-14(2)5-3-4-11-6-7-8(15)12-10(17)13-9(7)16/h6-7H,3-5H2,1-2H3,(H2,12,13,15,16,17)/p+1/b11-6+.
What are the key properties of 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium?
3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium has a molecular weight of 257.34 g/mol, XLogP of -2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7367754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).