1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H19N3O3S — CID 880443

IUPAC1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S
InChIInChI=1S/C16H19N3O3S/c1-17-14(20)12(15(21)18(2)16(17)23)10-11-6-7-13(22-11)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyBXCQFCMBKWXNSL-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.87
Rot. Bonds2

About 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 880443) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID880443
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S
InChIInChI=1S/C16H19N3O3S/c1-17-14(20)12(15(21)18(2)16(17)23)10-11-6-7-13(22-11)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyBXCQFCMBKWXNSL-UHFFFAOYSA-N
XLogP1.87
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate
CID 56696009
(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023642
(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
1,3-dimethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 963249
(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6386947
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
(5Z)-3-octyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19131364
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106867
(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 6368616
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027637

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 880443) is 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S.
What is the InChIKey of 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BXCQFCMBKWXNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-17-14(20)12(15(21)18(2)16(17)23)10-11-6-7-13(22-11)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 333.41 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 880443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).