aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

C19H16F2N6O2S3 — CID 89478104

IUPACaminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESFc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)c(F)c1.NNC(N)=S
InChIInChI=1S/C18H11F2N3O2S2.CH5N3S/c19-11-2-3-12(13(20)6-11)14-8-27-18-22-21-17(23(14)18)26-7-10-1-4-15-16(5-10)25-9-24-15;2-1(5)4-3/h1-6,8H,7,9H2;3H2,(H3,2,4,5)
InChIKeyBZLAPXIBUKXMSJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.45
Rot. Bonds4

About aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 89478104) has the molecular formula C19H16F2N6O2S3 and a molecular weight of 494.57 g/mol. Its IUPAC name is aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Nameaminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID89478104
Molecular FormulaC19H16F2N6O2S3
Molecular Weight494.57 g/mol
Exact Mass494.05
IUPAC Nameaminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESFc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)c(F)c1.NNC(N)=S
InChIInChI=1S/C18H11F2N3O2S2.CH5N3S/c19-11-2-3-12(13(20)6-11)14-8-27-18-22-21-17(23(14)18)26-7-10-1-4-15-16(5-10)25-9-24-15;2-1(5)4-3/h1-6,8H,7,9H2;3H2,(H3,2,4,5)
InChIKeyBZLAPXIBUKXMSJ-UHFFFAOYSA-N
XLogP3.45
TPSA112.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 89478104) is aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Fc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)c(F)c1.NNC(N)=S.
What is the InChIKey of aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is BZLAPXIBUKXMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O2S2.CH5N3S/c19-11-2-3-12(13(20)6-11)14-8-27-18-22-21-17(23(14)18)26-7-10-1-4-15-16(5-10)25-9-24-15;2-1(5)4-3/h1-6,8H,7,9H2;3H2,(H3,2,4,5).
What are the key properties of aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 494.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 89478104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).