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

C18H23ClN4O2S — CID 7000283

IUPAC1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H23ClN4O2S/c1-3-22(4-2)10-6-9-20-12-15-16(24)21-18(26)23(17(15)25)14-8-5-7-13(19)11-14/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3,(H,21,24,26)/b20-12+
InChIKeyZPDPQZCTOSCOAR-UDWIEESQSA-N
MW394.93 g/mol
LogP2.51
Rot. Bonds8

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

1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7000283) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7000283
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCC/N=C/C1C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C18H23ClN4O2S/c1-3-22(4-2)10-6-9-20-12-15-16(24)21-18(26)23(17(15)25)14-8-5-7-13(19)11-14/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3,(H,21,24,26)/b20-12+
InChIKeyZPDPQZCTOSCOAR-UDWIEESQSA-N
XLogP2.51
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.51
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 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7000283) is 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CCC/N=C/C1C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZPDPQZCTOSCOAR-UDWIEESQSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-3-22(4-2)10-6-9-20-12-15-16(24)21-18(26)23(17(15)25)14-8-5-7-13(19)11-14/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3,(H,21,24,26)/b20-12+.
What are the key properties of 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 394.93 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-[3-(diethylamino)propyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7000283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).