5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H15BrN2O2S2 — CID 1209893

IUPAC5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)C(=Cc2cc(Br)cs2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C18H15BrN2O2S2/c1-2-8-20-16(22)15(10-14-9-12(19)11-25-14)17(23)21(18(20)24)13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3
InChIKeyNMOBJGXSJKYLPD-UHFFFAOYSA-N
MW435.37 g/mol
LogP4.46
Rot. Bonds4

About 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1209893) has the molecular formula C18H15BrN2O2S2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1209893
Molecular FormulaC18H15BrN2O2S2
Molecular Weight435.37 g/mol
Exact Mass433.98
IUPAC Name5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)C(=Cc2cc(Br)cs2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C18H15BrN2O2S2/c1-2-8-20-16(22)15(10-14-9-12(19)11-25-14)17(23)21(18(20)24)13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3
InChIKeyNMOBJGXSJKYLPD-UHFFFAOYSA-N
XLogP4.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
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)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023578
5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990106
(5Z)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214506
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028619
(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023642
(5Z)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5429488
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126030124
5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4534266
ethyl 3-[3-[(E)-(4,6-dioxo-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126025525
1-phenyl-3-propylimidazolidine-2,4,5-trione
CID 13310932
1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1306776
5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3648464

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1209893) is 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)C(=Cc2cc(Br)cs2)C(=O)N(c2ccccc2)C1=S.
What is the InChIKey of 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NMOBJGXSJKYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2S2/c1-2-8-20-16(22)15(10-14-9-12(19)11-25-14)17(23)21(18(20)24)13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3.
What are the key properties of 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 435.37 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1209893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).