1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea

C22H20ClN3O3S2 — CID 11145179

IUPAC1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(NNC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O3S2/c23-18-8-12-20(13-9-18)31(28,29)19-10-6-17(7-11-19)21(27)25-26-22(30)24-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,27)(H2,24,26,30)
InChIKeyHVNGJEQPTVTDHM-UHFFFAOYSA-N
MW474.01 g/mol
LogP3.52
Rot. Bonds6

About 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea

1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 11145179) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID11145179
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESO=C(NNC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O3S2/c23-18-8-12-20(13-9-18)31(28,29)19-10-6-17(7-11-19)21(27)25-26-22(30)24-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,27)(H2,24,26,30)
InChIKeyHVNGJEQPTVTDHM-UHFFFAOYSA-N
XLogP3.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N'-(2-phenylethyl)benzohydrazide
CID 110168183
1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 26838157
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 27036527
1-(2-phenylethyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 4562245
N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 7977854
4-(benzenesulfonamido)-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 24635222
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
1-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-(2-phenylethyl)thiourea
CID 4865388
1-benzyl-3-[[4-(ethylsulfamoyl)benzoyl]amino]thiourea
CID 35785840
5-(benzenesulfonyl)-N-[2-(4-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 53124370
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea (CID 11145179) is 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea is O=C(NNC(=S)NCCc1ccccc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is HVNGJEQPTVTDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c23-18-8-12-20(13-9-18)31(28,29)19-10-6-17(7-11-19)21(27)25-26-22(30)24-15-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,25,27)(H2,24,26,30).
What are the key properties of 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea?
1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 474.01 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 11145179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).