1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea

C21H19ClN4O2S2 — CID 121473259

IUPAC1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N\N(C(N)=S)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19ClN4O2S2/c1-15(24-26(21(23)29)19-11-9-17(22)10-12-19)16-7-13-20(14-8-16)30(27,28)25-18-5-3-2-4-6-18/h2-14,25H,1H3,(H2,23,29)/b24-15+
InChIKeyKEHWCDANTYHDBQ-BUVRLJJBSA-N
MW459.00 g/mol
LogP4.61
Rot. Bonds6

About 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea

1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea (PubChem CID 121473259) has the molecular formula C21H19ClN4O2S2 and a molecular weight of 459.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea
PubChem CID121473259
Molecular FormulaC21H19ClN4O2S2
Molecular Weight459.00 g/mol
Exact Mass458.06
IUPAC Name1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N\N(C(N)=S)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H19ClN4O2S2/c1-15(24-26(21(23)29)19-11-9-17(22)10-12-19)16-7-13-20(14-8-16)30(27,28)25-18-5-3-2-4-6-18/h2-14,25H,1H3,(H2,23,29)/b24-15+
InChIKeyKEHWCDANTYHDBQ-BUVRLJJBSA-N
XLogP4.61
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-phenylbenzenesulfonamide;ethane
CID 91229233
4-[(4-chlorophenyl)sulfamoyl]benzamide
CID 27187051
N-[4-(benzenesulfonamido)phenyl]-4-chloro-N-methylbenzamide
CID 47784348
N'-hydroxy-4-(phenylsulfamoyl)benzenecarboximidamide
CID 89392412
[(Z)-[amino-[4-(phenylsulfamoyl)phenyl]methylidene]amino] acetate
CID 53243731
[(2S)-1-amino-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7985225
N-[(E)-1-[4-[(4-chlorophenyl)sulfonylamino]phenyl]ethylideneamino]-2-cyanoacetamide
CID 127048849
4-[(4-chlorophenyl)sulfamoyl]-N,N-dimethylbenzamide
CID 7971137
4-chloro-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 4289928
4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 7062536
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
4-(phenylsulfamoyl)benzoate
CID 6997297

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea (CID 121473259) is 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea is C/C(=N\N(C(N)=S)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea?
The InChIKey is KEHWCDANTYHDBQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H19ClN4O2S2/c1-15(24-26(21(23)29)19-11-9-17(22)10-12-19)16-7-13-20(14-8-16)30(27,28)25-18-5-3-2-4-6-18/h2-14,25H,1H3,(H2,23,29)/b24-15+.
What are the key properties of 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea?
1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea has a molecular weight of 459.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-[(E)-1-[4-(phenylsulfamoyl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 121473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).