1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea

C20H19BrN4O2S2 — CID 171778396

IUPAC1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(N(Cc2ccccc2Br)C(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H19BrN4O2S2/c21-19-4-2-1-3-16(19)14-25(17-5-7-18(8-6-17)29(22,26)27)20(28)24-13-15-9-11-23-12-10-15/h1-12H,13-14H2,(H,24,28)(H2,22,26,27)
InChIKeyHQDGUQXTOGIGJG-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.57
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea

1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea (PubChem CID 171778396) has the molecular formula C20H19BrN4O2S2 and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
PubChem CID171778396
Molecular FormulaC20H19BrN4O2S2
Molecular Weight491.44 g/mol
Exact Mass490.01
IUPAC Name1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(N(Cc2ccccc2Br)C(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H19BrN4O2S2/c21-19-4-2-1-3-16(19)14-25(17-5-7-18(8-6-17)29(22,26)27)20(28)24-13-15-9-11-23-12-10-15/h1-12H,13-14H2,(H,24,28)(H2,22,26,27)
InChIKeyHQDGUQXTOGIGJG-UHFFFAOYSA-N
XLogP3.57
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea (CID 171778396) is 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(N(Cc2ccccc2Br)C(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The InChIKey is HQDGUQXTOGIGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S2/c21-19-4-2-1-3-16(19)14-25(17-5-7-18(8-6-17)29(22,26)27)20(28)24-13-15-9-11-23-12-10-15/h1-12H,13-14H2,(H,24,28)(H2,22,26,27).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea has a molecular weight of 491.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 171778396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).