1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea

C21H20ClN3O2S2 — CID 25041224

IUPAC1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea
SMILESO=S(=O)(Nc1ccccc1Cl)c1ccc(NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C21H20ClN3O2S2/c22-19-8-4-5-9-20(19)25-29(26,27)18-12-10-17(11-13-18)24-21(28)23-15-14-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H2,23,24,28)
InChIKeyXHPFMYQCCSPZAB-UHFFFAOYSA-N
MW446.00 g/mol
LogP4.67
Rot. Bonds7

About 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea

1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea (PubChem CID 25041224) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea
PubChem CID25041224
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea
SMILESO=S(=O)(Nc1ccccc1Cl)c1ccc(NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C21H20ClN3O2S2/c22-19-8-4-5-9-20(19)25-29(26,27)18-12-10-17(11-13-18)24-21(28)23-15-14-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H2,23,24,28)
InChIKeyXHPFMYQCCSPZAB-UHFFFAOYSA-N
XLogP4.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]urea
CID 135223291
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223030
N-[2-(3-chlorophenyl)ethyl]-4-[(2-chlorophenyl)sulfamoyl]benzamide
CID 32815386
1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
1-(2-methoxyethyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679043
(E)-3-(2-chlorophenyl)-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6297348
4-[(2-chlorophenyl)sulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 34820303
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7376470
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 19678582
(E)-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 26796001
4-(benzenesulfonamido)-3-chloro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 43915504

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea (CID 25041224) is 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea is O=S(=O)(Nc1ccccc1Cl)c1ccc(NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is XHPFMYQCCSPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c22-19-8-4-5-9-20(19)25-29(26,27)18-12-10-17(11-13-18)24-21(28)23-15-14-16-6-2-1-3-7-16/h1-13,25H,14-15H2,(H2,23,24,28).
What are the key properties of 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea?
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 446.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 25041224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).