5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C25H24BrN3O4S2 — CID 17051967

IUPAC5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H24BrN3O4S2/c1-16(2)33-23-12-7-18(26)15-21(23)24(30)28-25(34)27-19-8-10-20(11-9-19)35(31,32)29-14-13-17-5-3-4-6-22(17)29/h3-12,15-16H,13-14H2,1-2H3,(H2,27,28,30,34)
InChIKeySRNBATQOKUBUBR-UHFFFAOYSA-N
MW574.52 g/mol
LogP5.11
Rot. Bonds6

About 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17051967) has the molecular formula C25H24BrN3O4S2 and a molecular weight of 574.52 g/mol. Its IUPAC name is 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17051967
Molecular FormulaC25H24BrN3O4S2
Molecular Weight574.52 g/mol
Exact Mass573.04
IUPAC Name5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C25H24BrN3O4S2/c1-16(2)33-23-12-7-18(26)15-21(23)24(30)28-25(34)27-19-8-10-20(11-9-19)35(31,32)29-14-13-17-5-3-4-6-22(17)29/h3-12,15-16H,13-14H2,1-2H3,(H2,27,28,30,34)
InChIKeySRNBATQOKUBUBR-UHFFFAOYSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 3521037
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052037
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122995

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17051967) is 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is SRNBATQOKUBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4S2/c1-16(2)33-23-12-7-18(26)15-21(23)24(30)28-25(34)27-19-8-10-20(11-9-19)35(31,32)29-14-13-17-5-3-4-6-22(17)29/h3-12,15-16H,13-14H2,1-2H3,(H2,27,28,30,34).
What are the key properties of 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 574.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).