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

C18H24N4O2S — CID 7461760

IUPAC5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H24N4O2S/c1-3-21(4-2)12-8-11-19-13-15-16(23)20-18(25)22(17(15)24)14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3,(H,20,23,25)/b19-13+
InChIKeyYCMGCGNISNIQAJ-CPNJWEJPSA-N
MW360.48 g/mol
LogP1.85
Rot. Bonds8

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

5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461760) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461760
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C18H24N4O2S/c1-3-21(4-2)12-8-11-19-13-15-16(23)20-18(25)22(17(15)24)14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3,(H,20,23,25)/b19-13+
InChIKeyYCMGCGNISNIQAJ-CPNJWEJPSA-N
XLogP1.85
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.85
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 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461760) is 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CCC/N=C/C1C(=O)NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YCMGCGNISNIQAJ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-21(4-2)12-8-11-19-13-15-16(23)20-18(25)22(17(15)24)14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3,(H,20,23,25)/b19-13+.
What are the key properties of 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 360.48 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).