2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide

C22H17Cl2N3O3S2 — CID 3521037

IUPAC2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O3S2/c23-15-5-10-18(19(24)13-15)21(28)26-22(31)25-16-6-8-17(9-7-16)32(29,30)27-12-11-14-3-1-2-4-20(14)27/h1-10,13H,11-12H2,(H2,25,26,28,31)
InChIKeyUOKBIBKUYCDZRD-UHFFFAOYSA-N
MW506.44 g/mol
LogP4.87
Rot. Bonds4

About 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide (PubChem CID 3521037) has the molecular formula C22H17Cl2N3O3S2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
PubChem CID3521037
Molecular FormulaC22H17Cl2N3O3S2
Molecular Weight506.44 g/mol
Exact Mass505.01
IUPAC Name2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2N3O3S2/c23-15-5-10-18(19(24)13-15)21(28)26-22(31)25-16-6-8-17(9-7-16)32(29,30)27-12-11-14-3-1-2-4-20(14)27/h1-10,13H,11-12H2,(H2,25,26,28,31)
InChIKeyUOKBIBKUYCDZRD-UHFFFAOYSA-N
XLogP4.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]benzamide
CID 1010318
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051967
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122995
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787520
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
2-(2,4-dichlorophenoxy)-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]acetamide
CID 17321201

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide (CID 3521037) is 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is UOKBIBKUYCDZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S2/c23-15-5-10-18(19(24)13-15)21(28)26-22(31)25-16-6-8-17(9-7-16)32(29,30)27-12-11-14-3-1-2-4-20(14)27/h1-10,13H,11-12H2,(H2,25,26,28,31).
What are the key properties of 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 506.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3521037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).