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

C13H14N6OS — CID 53396067

IUPAC3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)C(=Cc2cnn(C)c2)NC1=S
InChIInChI=1S/C13H14N6OS/c1-8-11(7-18(3)16-8)19-12(20)10(15-13(19)21)4-9-5-14-17(2)6-9/h4-7H,1-3H3,(H,15,21)
InChIKeyZFWJTOAYKPVANY-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.72
Rot. Bonds2

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

3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 53396067) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID53396067
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)C(=Cc2cnn(C)c2)NC1=S
InChIInChI=1S/C13H14N6OS/c1-8-11(7-18(3)16-8)19-12(20)10(15-13(19)21)4-9-5-14-17(2)6-9/h4-7H,1-3H3,(H,15,21)
InChIKeyZFWJTOAYKPVANY-UHFFFAOYSA-N
XLogP0.72
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.72
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)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974
(5E)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6209307
(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-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548967
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548998

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 53396067) is 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)C(=Cc2cnn(C)c2)NC1=S.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZFWJTOAYKPVANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-8-11(7-18(3)16-8)19-12(20)10(15-13(19)21)4-9-5-14-17(2)6-9/h4-7H,1-3H3,(H,15,21).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 302.36 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 53396067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).