1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea

C20H19N3O3S2 — CID 1296632

IUPAC1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H19N3O3S2/c21-28(24,25)19-12-8-17(9-13-19)23-20(27)22-16-6-10-18(11-7-16)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,24,25)(H2,22,23,27)
InChIKeyYMOMUSLASMARSL-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea

1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 1296632) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID1296632
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H19N3O3S2/c21-28(24,25)19-12-8-17(9-13-19)23-20(27)22-16-6-10-18(11-7-16)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,24,25)(H2,22,23,27)
InChIKeyYMOMUSLASMARSL-UHFFFAOYSA-N
XLogP3.72
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea (CID 1296632) is 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is YMOMUSLASMARSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c21-28(24,25)19-12-8-17(9-13-19)23-20(27)22-16-6-10-18(11-7-16)26-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,21,24,25)(H2,22,23,27).
What are the key properties of 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 413.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 1296632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).