1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea

C21H19N5O2S2 — CID 2207017

IUPAC1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5O2S2/c22-30(27,28)18-10-8-17(9-11-18)23-21(29)24-20-12-13-26(25-20)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29)
InChIKeyHTURGOMHBQMPEW-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.54
Rot. Bonds5

About 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea

1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2207017) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID2207017
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Name1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5O2S2/c22-30(27,28)18-10-8-17(9-11-18)23-21(29)24-20-12-13-26(25-20)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29)
InChIKeyHTURGOMHBQMPEW-UHFFFAOYSA-N
XLogP3.54
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea (CID 2207017) is 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1.
What is the InChIKey of 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is HTURGOMHBQMPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c22-30(27,28)18-10-8-17(9-11-18)23-21(29)24-20-12-13-26(25-20)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29).
What are the key properties of 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea?
1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 437.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2207017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).