5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H14BrClN4O2S — CID 91041309

IUPAC5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(Br)cnn2Cc2ccc(Cl)cc2)C(=O)NC1=S
InChIInChI=1S/C18H14BrClN4O2S/c1-2-7-23-17(26)13(16(25)22-18(23)27)8-15-14(19)9-21-24(15)10-11-3-5-12(20)6-4-11/h2-6,8-9H,1,7,10H2,(H,22,25,27)
InChIKeyDBMMQXDKFINCTN-UHFFFAOYSA-N
MW465.76 g/mol
LogP3.16
Rot. Bonds5

About 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91041309) has the molecular formula C18H14BrClN4O2S and a molecular weight of 465.76 g/mol. Its IUPAC name is 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91041309
Molecular FormulaC18H14BrClN4O2S
Molecular Weight465.76 g/mol
Exact Mass463.97
IUPAC Name5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(Br)cnn2Cc2ccc(Cl)cc2)C(=O)NC1=S
InChIInChI=1S/C18H14BrClN4O2S/c1-2-7-23-17(26)13(16(25)22-18(23)27)8-15-14(19)9-21-24(15)10-11-3-5-12(20)6-4-11/h2-6,8-9H,1,7,10H2,(H,22,25,27)
InChIKeyDBMMQXDKFINCTN-UHFFFAOYSA-N
XLogP3.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680442
5-[[2-(4-chlorophenyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90961079
5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91302383
5-[(2-chloro-4-iodo-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91144672
5-[(4-amino-3-pyridinyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90734062
5-[(8-bromo-6-chloro-4-oxochromen-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91156906
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750

Frequently Asked Questions

What is the IUPAC name of 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91041309) is 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2c(Br)cnn2Cc2ccc(Cl)cc2)C(=O)NC1=S.
What is the InChIKey of 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DBMMQXDKFINCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O2S/c1-2-7-23-17(26)13(16(25)22-18(23)27)8-15-14(19)9-21-24(15)10-11-3-5-12(20)6-4-11/h2-6,8-9H,1,7,10H2,(H,22,25,27).
What are the key properties of 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 465.76 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-5-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91041309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).