2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide

C20H16IN3O3S2 — CID 5177255

IUPAC2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1I
InChIInChI=1S/C20H16IN3O3S2/c21-18-9-5-4-8-17(18)19(25)23-20(28)22-14-10-12-16(13-11-14)29(26,27)24-15-6-2-1-3-7-15/h1-13,24H,(H2,22,23,25,28)
InChIKeyOTPNKBIAXMNGLD-UHFFFAOYSA-N
MW537.40 g/mol
LogP4.22
Rot. Bonds5

About 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide

2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 5177255) has the molecular formula C20H16IN3O3S2 and a molecular weight of 537.40 g/mol. Its IUPAC name is 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID5177255
Molecular FormulaC20H16IN3O3S2
Molecular Weight537.40 g/mol
Exact Mass536.97
IUPAC Name2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1I
InChIInChI=1S/C20H16IN3O3S2/c21-18-9-5-4-8-17(18)19(25)23-20(28)22-14-10-12-16(13-11-14)29(26,27)24-15-6-2-1-3-7-15/h1-13,24H,(H2,22,23,25,28)
InChIKeyOTPNKBIAXMNGLD-UHFFFAOYSA-N
XLogP4.22
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 3252743
2-chloro-N-[[4-[(4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 141273722
2-phenyl-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 1296910
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
2-iodo-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 1302991
2-chloro-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4627199
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-iodobenzamide
CID 126415096
N-[(3-acetamidophenyl)carbamothioyl]-2-iodobenzamide
CID 17189904
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612
N-[(3,4-dimethylphenyl)carbamothioyl]-2-iodobenzamide
CID 1048226
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide
CID 89096368

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 5177255) is 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OTPNKBIAXMNGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O3S2/c21-18-9-5-4-8-17(18)19(25)23-20(28)22-14-10-12-16(13-11-14)29(26,27)24-15-6-2-1-3-7-15/h1-13,24H,(H2,22,23,25,28).
What are the key properties of 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 537.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5177255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).