2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide

C22H22N4O3S3 — CID 19316312

IUPAC2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22N4O3S3/c1-15(21(27)24-17-10-12-20(13-11-17)32(23,28)29)31-19-9-5-8-18(14-19)26-22(30)25-16-6-3-2-4-7-16/h2-15H,1H3,(H,24,27)(H2,23,28,29)(H2,25,26,30)
InChIKeyKSWXVTVIQKMZBP-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.26
Rot. Bonds7

About 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide

2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide (PubChem CID 19316312) has the molecular formula C22H22N4O3S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
PubChem CID19316312
Molecular FormulaC22H22N4O3S3
Molecular Weight486.64 g/mol
Exact Mass486.09
IUPAC Name2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
SMILESCC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22N4O3S3/c1-15(21(27)24-17-10-12-20(13-11-17)32(23,28)29)31-19-9-5-8-18(14-19)26-22(30)25-16-6-3-2-4-7-16/h2-15H,1H3,(H,24,27)(H2,23,28,29)(H2,25,26,30)
InChIKeyKSWXVTVIQKMZBP-UHFFFAOYSA-N
XLogP4.26
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906175
6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896179
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 19317104
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
(2R)-2-(3,4-difluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7737171
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593

Frequently Asked Questions

What is the IUPAC name of 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide (CID 19316312) is 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide is CC(Sc1cccc(NC(=S)Nc2ccccc2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is KSWXVTVIQKMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S3/c1-15(21(27)24-17-10-12-20(13-11-17)32(23,28)29)31-19-9-5-8-18(14-19)26-22(30)25-16-6-3-2-4-7-16/h2-15H,1H3,(H,24,27)(H2,23,28,29)(H2,25,26,30).
What are the key properties of 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide?
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 486.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 19316312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).