(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

C16H11BrN2O2S2 — CID 5345893

IUPAC(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCc1cc(Br)ccc1N1C(=O)/C(=C/c2cccs2)C(=O)NC1=S
InChIInChI=1S/C16H11BrN2O2S2/c1-9-7-10(17)4-5-13(9)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyUPQSJGDQZGXXGW-XYOKQWHBSA-N
MW407.31 g/mol
LogP3.65
Rot. Bonds2

About (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione

(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione (PubChem CID 5345893) has the molecular formula C16H11BrN2O2S2 and a molecular weight of 407.31 g/mol. Its IUPAC name is (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
PubChem CID5345893
Molecular FormulaC16H11BrN2O2S2
Molecular Weight407.31 g/mol
Exact Mass405.94
IUPAC Name(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
SMILESCc1cc(Br)ccc1N1C(=O)/C(=C/c2cccs2)C(=O)NC1=S
InChIInChI=1S/C16H11BrN2O2S2/c1-9-7-10(17)4-5-13(9)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+
InChIKeyUPQSJGDQZGXXGW-XYOKQWHBSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.65
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

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329941
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361001
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
(5E)-1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258590
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854601
(5E)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 6512457
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236156
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865744
1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361231
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102791
(3Z)-5-bromo-1-methyl-3-(thiophen-2-ylmethylidene)indol-2-one
CID 2424460
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865809

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione (CID 5345893) is (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione is Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cccs2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
The InChIKey is UPQSJGDQZGXXGW-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11BrN2O2S2/c1-9-7-10(17)4-5-13(9)19-15(21)12(14(20)18-16(19)22)8-11-3-2-6-23-11/h2-8H,1H3,(H,18,20,22)/b12-8+.
What are the key properties of (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione?
(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione has a molecular weight of 407.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5345893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).