1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea

C19H16N4O4S2 — CID 162661068

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H16N4O4S2/c24-29(25,23-18-3-1-2-10-20-18)15-7-4-13(5-8-15)21-19(28)22-14-6-9-16-17(11-14)27-12-26-16/h1-11H,12H2,(H,20,23)(H2,21,22,28)
InChIKeyLMIOJXRJYWSRBJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.42
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 162661068) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID162661068
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H16N4O4S2/c24-29(25,23-18-3-1-2-10-20-18)15-7-4-13(5-8-15)21-19(28)22-14-6-9-16-17(11-14)27-12-26-16/h1-11H,12H2,(H,20,23)(H2,21,22,28)
InChIKeyLMIOJXRJYWSRBJ-UHFFFAOYSA-N
XLogP3.42
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea (CID 162661068) is 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea is O=S(=O)(Nc1ccccn1)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is LMIOJXRJYWSRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c24-29(25,23-18-3-1-2-10-20-18)15-7-4-13(5-8-15)21-19(28)22-14-6-9-16-17(11-14)27-12-26-16/h1-11H,12H2,(H,20,23)(H2,21,22,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 428.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(pyridin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 162661068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).