1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea

C19H23BrN4O3S2 — CID 4842183

IUPAC1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESO=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C19H23BrN4O3S2/c20-15-4-6-16(7-5-15)23-29(25,26)18-3-1-2-17(14-18)22-19(28)21-8-9-24-10-12-27-13-11-24/h1-7,14,23H,8-13H2,(H2,21,22,28)
InChIKeyQUMWLIWTPWCOOQ-UHFFFAOYSA-N
MW499.46 g/mol
LogP2.87
Rot. Bonds7

About 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 4842183) has the molecular formula C19H23BrN4O3S2 and a molecular weight of 499.46 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID4842183
Molecular FormulaC19H23BrN4O3S2
Molecular Weight499.46 g/mol
Exact Mass498.04
IUPAC Name1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESO=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C19H23BrN4O3S2/c20-15-4-6-16(7-5-15)23-29(25,26)18-3-1-2-17(14-18)22-19(28)21-8-9-24-10-12-27-13-11-24/h1-7,14,23H,8-13H2,(H2,21,22,28)
InChIKeyQUMWLIWTPWCOOQ-UHFFFAOYSA-N
XLogP2.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 52.87
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-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 4842183) is 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea is O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NC(=S)NCCN2CCOCC2)c1.
What is the InChIKey of 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is QUMWLIWTPWCOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3S2/c20-15-4-6-16(7-5-15)23-29(25,26)18-3-1-2-17(14-18)22-19(28)21-8-9-24-10-12-27-13-11-24/h1-7,14,23H,8-13H2,(H2,21,22,28).
What are the key properties of 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 499.46 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 4842183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).