3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea

C20H24ClN3O3S2 — CID 4557000

IUPAC3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C20H24ClN3O3S2/c1-15(2)24(16-6-4-3-5-7-16)20(28)22-19-14-17(8-9-18(19)21)29(25,26)23-10-12-27-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,22,28)
InChIKeyKIGJAABIGUWUIG-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.97
Rot. Bonds5

About 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea

3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea (PubChem CID 4557000) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
PubChem CID4557000
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C20H24ClN3O3S2/c1-15(2)24(16-6-4-3-5-7-16)20(28)22-19-14-17(8-9-18(19)21)29(25,26)23-10-12-27-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,22,28)
InChIKeyKIGJAABIGUWUIG-UHFFFAOYSA-N
XLogP3.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-chlorophenyl)-2-(morpholin-4-yl)benzene-1-sulfonamide
CID 5010173
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 4851806
4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1246099
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3578672
1-[3-[(2-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
CID 3635236
N-[[3-[(2,5-dichlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]carbamothioyl]acetamide
CID 4308297
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
1-[4-Chloro-3-(4-morpholinylsulfonyl)phenyl]-3-phenylurea
CID 5128497
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
CID 4194678
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747
N-(4-bromo-2-chlorophenyl)-N'-[3-(4-morpholinylsulfonyl)phenyl]thiourea
CID 2954814
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
CID 3317823

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea (CID 4557000) is 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea is CC(C)N(C(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1.
What is the InChIKey of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
The InChIKey is KIGJAABIGUWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c1-15(2)24(16-6-4-3-5-7-16)20(28)22-19-14-17(8-9-18(19)21)29(25,26)23-10-12-27-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,22,28).
What are the key properties of 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea has a molecular weight of 454.02 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea is sourced from PubChem (CID 4557000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).