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

C10H16N4O2S — CID 7367755

IUPAC5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(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)/b11-6+
InChIKeyRTTLVJOTCCGYFL-IZZDOVSWSA-N
MW256.33 g/mol
LogP-0.84
Rot. Bonds5

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

5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367755) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367755
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(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)/b11-6+
InChIKeyRTTLVJOTCCGYFL-IZZDOVSWSA-N
XLogP-0.84
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
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 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367755) is 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)CCC/N=C/C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RTTLVJOTCCGYFL-IZZDOVSWSA-N. 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)/b11-6+.
What are the key properties of 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 256.33 g/mol, XLogP of -0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).