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

C13H20N4O2S — CID 7368065

IUPAC5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/b14-9+
InChIKeyQPFANLGSCWKHDU-NTEUORMPSA-N
MW296.40 g/mol
LogP0.05
Rot. Bonds7

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

5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368065) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368065
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(/C=N/CCCN(C)C)C(=O)NC1=S
InChIInChI=1S/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/b14-9+
InChIKeyQPFANLGSCWKHDU-NTEUORMPSA-N
XLogP0.05
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.05
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': 'isolated_alkene', '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]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368065) is 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(/C=N/CCCN(C)C)C(=O)NC1=S.
What is the InChIKey of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QPFANLGSCWKHDU-NTEUORMPSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/b14-9+.
What are the key properties of 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 296.40 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propyliminomethyl]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).