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

C16H21N3O2S — CID 154114925

IUPAC1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCN1C(=O)CC(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C16H21N3O2S/c1-3-17(4-2)10-11-18-14(20)12-15(21)19(16(18)22)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyGVRWZVZFEGOASW-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.88
Rot. Bonds6

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

1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 154114925) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID154114925
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)CCN1C(=O)CC(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C16H21N3O2S/c1-3-17(4-2)10-11-18-14(20)12-15(21)19(16(18)22)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyGVRWZVZFEGOASW-UHFFFAOYSA-N
XLogP1.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
CID 155228922
1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 12036393
1-[2-(diethylamino)ethyl]-5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 154350755
3-[2-(diethylamino)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 3135049
1-(2-dodecoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 21131332
(15S,19R)-17-[2-(diethylamino)ethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1126099
1-[4-methyl-5-(2,4,6-trioxo-3-phenyl-1,3-diazinan-1-yl)pentyl]-3-phenyl-1,3-diazinane-2,4,6-trione
CID 121308880
1-(4-methylphenyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 20607089
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
(1R,2R,6R,7S,10R)-8-[2-(diethylamino)ethyl]-10,11-dimethyl-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 125036760
(1R,2S,6S,7S,10R)-8-[2-(diethylamino)ethyl]-10,11-dimethyl-4-phenyl-4,8-diazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 125036759
1-(4-methylphenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 892975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 154114925) is 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)CCN1C(=O)CC(=O)N(c2ccccc2)C1=S.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GVRWZVZFEGOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-17(4-2)10-11-18-14(20)12-15(21)19(16(18)22)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 319.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 154114925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).