1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H16BrN3O2S — CID 1301129

IUPAC1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CN1CCCCC1
InChIInChI=1S/C16H16BrN3O2S/c17-11-4-6-12(7-5-11)20-15(22)13(14(21)18-16(20)23)10-19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,18,21,23)
InChIKeyNKUQKPMULTWSQT-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1301129) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1301129
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CN1CCCCC1
InChIInChI=1S/C16H16BrN3O2S/c17-11-4-6-12(7-5-11)20-15(22)13(14(21)18-16(20)23)10-19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,18,21,23)
InChIKeyNKUQKPMULTWSQT-UHFFFAOYSA-N
XLogP2.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874249
(5Z)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254321
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 94842030
(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383586
(5Z)-1-(4-bromophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6034302
(5E)-1-(4-bromophenyl)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99654332
(5E)-1-(4-bromophenyl)-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 999628
(5E)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1207518
(5E)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253712
(5E)-1-(4-chlorophenyl)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 982199
(5E)-1-(3-methoxyphenyl)-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73253710

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1301129) is 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CN1CCCCC1.
What is the InChIKey of 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NKUQKPMULTWSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c17-11-4-6-12(7-5-11)20-15(22)13(14(21)18-16(20)23)10-19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H,18,21,23).
What are the key properties of 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 394.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1301129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).