5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H19N3O2S — CID 3035309

IUPAC5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C16H19N3O2S/c20-13-16(12-6-2-1-3-7-12,14(21)18-15(22)17-13)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2,(H2,17,18,20,21,22)
InChIKeyKELWZPCNSAUKKC-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.94
Rot. Bonds4

About 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3035309) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3035309
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C16H19N3O2S/c20-13-16(12-6-2-1-3-7-12,14(21)18-15(22)17-13)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2,(H2,17,18,20,21,22)
InChIKeyKELWZPCNSAUKKC-UHFFFAOYSA-N
XLogP0.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
CID 3035304
(3S)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356398
(3R)-1-(dimethylamino)-3-phenyl-3-(2-piperidin-1-ylethyl)indol-2-one
CID 97356397
(3R)-1-[benzyl(methyl)amino]-3-phenyl-3-(2-pyrrolidin-1-ylethyl)indol-2-one
CID 97356417
5-ethyl-1-(2-oxo-4-piperidin-1-ylbutyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 3026969
(3R)-1-methyl-3-phenyl-3-(2-piperidin-1-ylethyl)pyrrolidine-2,5-dione
CID 3063422
4-methyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroisoquinolin-1-one
CID 22767294
4-[3-(dimethylamino)propyl]-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indol-2-one;dihydrochloride
CID 67670604
2-[2-[2-oxo-3-phenyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indol-4-yl]ethyl]isoindole-1,3-dione
CID 67667207
1-[2-[(3R)-6,6-dimethyl-3-phenyloxan-3-yl]ethyl]pyrrolidine
CID 823348
3-(2-morpholin-4-ylethyl)-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 138400584

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3035309) is 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1(CCN1CCCC1)c1ccccc1.
What is the InChIKey of 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KELWZPCNSAUKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-13-16(12-6-2-1-3-7-12,14(21)18-15(22)17-13)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2,(H2,17,18,20,21,22).
What are the key properties of 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 317.41 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-5-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3035309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).