(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

C20H20N6OS — CID 19548790

IUPAC(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S
InChIInChI=1S/C20H20N6OS/c1-12-16(14(3)26(23-12)15-8-6-5-7-9-15)10-17-19(27)25(20(28)21-17)18-11-24(4)22-13(18)2/h5-11H,1-4H3,(H,21,28)/b17-10+
InChIKeyVVELTULBSVVPMH-LICLKQGHSA-N
MW392.49 g/mol
LogP2.79
Rot. Bonds3

About (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548790) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548790
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S
InChIInChI=1S/C20H20N6OS/c1-12-16(14(3)26(23-12)15-8-6-5-7-9-15)10-17-19(27)25(20(28)21-17)18-11-24(4)22-13(18)2/h5-11H,1-4H3,(H,21,28)/b17-10+
InChIKeyVVELTULBSVVPMH-LICLKQGHSA-N
XLogP2.79
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547889
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546537
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547000
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548955
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548919
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-3-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 19549118
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548987
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (CID 19548790) is (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)/C(=C\c2c(C)nn(-c3ccccc3)c2C)NC1=S.
What is the InChIKey of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VVELTULBSVVPMH-LICLKQGHSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-12-16(14(3)26(23-12)15-8-6-5-7-9-15)10-17-19(27)25(20(28)21-17)18-11-24(4)22-13(18)2/h5-11H,1-4H3,(H,21,28)/b17-10+.
What are the key properties of (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 392.49 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).