1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea

C23H30ClN5O4S2 — CID 3578672

IUPAC1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C23H30ClN5O4S2/c24-18-1-3-19(4-2-18)27-35(30,31)20-5-6-22(29-11-15-33-16-12-29)21(17-20)26-23(34)25-7-8-28-9-13-32-14-10-28/h1-6,17,27H,7-16H2,(H2,25,26,34)
InChIKeyBQPVUNDBXDYENK-UHFFFAOYSA-N
MW540.11 g/mol
LogP2.60
Rot. Bonds8

About 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3578672) has the molecular formula C23H30ClN5O4S2 and a molecular weight of 540.11 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID3578672
Molecular FormulaC23H30ClN5O4S2
Molecular Weight540.11 g/mol
Exact Mass539.14
IUPAC Name1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESO=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C23H30ClN5O4S2/c24-18-1-3-19(4-2-18)27-35(30,31)20-5-6-22(29-11-15-33-16-12-29)21(17-20)26-23(34)25-7-8-28-9-13-32-14-10-28/h1-6,17,27H,7-16H2,(H2,25,26,34)
InChIKeyBQPVUNDBXDYENK-UHFFFAOYSA-N
XLogP2.60
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 3578672) is 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea is O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NCCN2CCOCC2)c1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is BQPVUNDBXDYENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O4S2/c24-18-1-3-19(4-2-18)27-35(30,31)20-5-6-22(29-11-15-33-16-12-29)21(17-20)26-23(34)25-7-8-28-9-13-32-14-10-28/h1-6,17,27H,7-16H2,(H2,25,26,34).
What are the key properties of 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 540.11 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3578672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).