1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea

C20H25ClN4O3S2 — CID 26838157

IUPAC1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=S)NCCc2ccccc2)ccc1Cl
InChIInChI=1S/C20H25ClN4O3S2/c1-3-25(4-2)30(27,28)18-14-16(10-11-17(18)21)19(26)23-24-20(29)22-13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKeyLCSZZDACKIQGCE-UHFFFAOYSA-N
MW469.03 g/mol
LogP2.72
Rot. Bonds8

About 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea

1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea (PubChem CID 26838157) has the molecular formula C20H25ClN4O3S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea
PubChem CID26838157
Molecular FormulaC20H25ClN4O3S2
Molecular Weight469.03 g/mol
Exact Mass468.11
IUPAC Name1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=S)NCCc2ccccc2)ccc1Cl
InChIInChI=1S/C20H25ClN4O3S2/c1-3-25(4-2)30(27,28)18-14-16(10-11-17(18)21)19(26)23-24-20(29)22-13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,23,26)(H2,22,24,29)
InChIKeyLCSZZDACKIQGCE-UHFFFAOYSA-N
XLogP2.72
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 52.72
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

N-(2-benzamidoethyl)-4-chloro-3-(diethylsulfamoyl)benzamide
CID 38202373
4-chloro-3-(diethylsulfamoyl)-N-(4-phenylbutan-2-yl)benzamide
CID 6915635
2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N-(2-phenylethyl)acetamide
CID 45371966
2-chloro-5-(diethylsulfamoyl)-N-(2-phenylethyl)benzamide
CID 7732727
4-chloro-3-(diethylsulfamoyl)-N-[2-(dimethylamino)-3-phenylpropyl]benzamide
CID 4876896
4-chloro-3-(diethylsulfamoyl)-N-(2-methyl-2-phenylpropyl)benzamide
CID 39698452
1-[[4-(4-chlorophenyl)sulfonylbenzoyl]amino]-3-(2-phenylethyl)thiourea
CID 11145179
4-chloro-3-(dimethylsulfamoyl)-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 29441571
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
3-(diethylsulfamoyl)-4-methyl-N-(3-phenylpropyl)benzamide
CID 27647029
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
4-chloro-3-(diethylsulfamoyl)-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 60538447

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea (CID 26838157) is 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea is CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=S)NCCc2ccccc2)ccc1Cl.
What is the InChIKey of 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea?
The InChIKey is LCSZZDACKIQGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S2/c1-3-25(4-2)30(27,28)18-14-16(10-11-17(18)21)19(26)23-24-20(29)22-13-12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3,(H,23,26)(H2,22,24,29).
What are the key properties of 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea?
1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea has a molecular weight of 469.03 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(diethylsulfamoyl)benzoyl]amino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 26838157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).