3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one

C20H18F3N5OS — CID 123289166

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCn1ncc2cc(N3C(=S)N(c4ccc(N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc21
InChIInChI=1S/C20H18F3N5OS/c1-19(2)17(29)27(12-4-6-15(24)14(9-12)20(21,22)23)18(30)28(19)13-5-7-16-11(8-13)10-25-26(16)3/h4-10H,24H2,1-3H3
InChIKeyHJCOYKNXHIYRRU-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.09
Rot. Bonds2

About 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one

3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 123289166) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID123289166
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCn1ncc2cc(N3C(=S)N(c4ccc(N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc21
InChIInChI=1S/C20H18F3N5OS/c1-19(2)17(29)27(12-4-6-15(24)14(9-12)20(21,22)23)18(30)28(19)13-5-7-16-11(8-13)10-25-26(16)3/h4-10H,24H2,1-3H3
InChIKeyHJCOYKNXHIYRRU-UHFFFAOYSA-N
XLogP4.09
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one (CID 123289166) is 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one is Cn1ncc2cc(N3C(=S)N(c4ccc(N)c(C(F)(F)F)c4)C(=O)C3(C)C)ccc21.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HJCOYKNXHIYRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-19(2)17(29)27(12-4-6-15(24)14(9-12)20(21,22)23)18(30)28(19)13-5-7-16-11(8-13)10-25-26(16)3/h4-10H,24H2,1-3H3.
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one?
3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 433.46 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-(1-methylindazol-5-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 123289166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).