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

C19H22N4OS — CID 19548974

IUPAC(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)NC1=S
InChIInChI=1S/C19H22N4OS/c1-12-16(11-22(5)21-12)23-17(24)15(20-18(23)25)10-13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3,(H,20,25)/b15-10+
InChIKeyZQBLJXVYKGJBSA-XNTDXEJSSA-N
MW354.48 g/mol
LogP3.29
Rot. Bonds2

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

(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548974) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548974
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)NC1=S
InChIInChI=1S/C19H22N4OS/c1-12-16(11-22(5)21-12)23-17(24)15(20-18(23)25)10-13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3,(H,20,25)/b15-10+
InChIKeyZQBLJXVYKGJBSA-XNTDXEJSSA-N
XLogP3.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548919
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548987
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548955
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546723
(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548967
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548860
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (CID 19548974) is (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)NC1=S.
What is the InChIKey of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZQBLJXVYKGJBSA-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-12-16(11-22(5)21-12)23-17(24)15(20-18(23)25)10-13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3,(H,20,25)/b15-10+.
What are the key properties of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 354.48 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).