3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide

C20H16ClN3O3S2 — CID 4940381

IUPAC3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O3S2/c21-15-6-4-5-14(13-15)19(25)23-20(28)22-16-9-11-18(12-10-16)29(26,27)24-17-7-2-1-3-8-17/h1-13,24H,(H2,22,23,25,28)
InChIKeyMUUXRQRABZAQSG-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.27
Rot. Bonds5

About 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4940381) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4940381
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O3S2/c21-15-6-4-5-14(13-15)19(25)23-20(28)22-16-9-11-18(12-10-16)29(26,27)24-17-7-2-1-3-8-17/h1-13,24H,(H2,22,23,25,28)
InChIKeyMUUXRQRABZAQSG-UHFFFAOYSA-N
XLogP4.27
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
1-(3-acetylphenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237665
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940489
3-(benzenesulfonamido)-N-(3-chlorophenyl)benzamide
CID 7541939
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-[2-methoxy-5-(phenylsulfamoyl)phenyl]benzamide
CID 4646574

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4940381) is 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is MUUXRQRABZAQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c21-15-6-4-5-14(13-15)19(25)23-20(28)22-16-9-11-18(12-10-16)29(26,27)24-17-7-2-1-3-8-17/h1-13,24H,(H2,22,23,25,28).
What are the key properties of 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 445.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4940381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).