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

C22H18FN3O3S2 — CID 4950375

IUPACN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C22H18FN3O3S2/c23-19-7-3-2-6-18(19)21(27)25-22(30)24-16-9-11-17(12-10-16)31(28,29)26-14-13-15-5-1-4-8-20(15)26/h1-12H,13-14H2,(H2,24,25,27,30)
InChIKeySZUBOJNFQGHRMY-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.70
Rot. Bonds4

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

N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 4950375) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID4950375
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC NameN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C22H18FN3O3S2/c23-19-7-3-2-6-18(19)21(27)25-22(30)24-16-9-11-17(12-10-16)31(28,29)26-14-13-15-5-1-4-8-20(15)26/h1-12H,13-14H2,(H2,24,25,27,30)
InChIKeySZUBOJNFQGHRMY-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.70
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]carbamothioyl]benzamide
CID 3521037
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122995
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]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
2,4-dichloro-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]benzamide
CID 1010318
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-4-phenylbenzamide
CID 1010301
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]pyridine-4-carboxamide
CID 4930404

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide (CID 4950375) is N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1F.
What is the InChIKey of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is SZUBOJNFQGHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c23-19-7-3-2-6-18(19)21(27)25-22(30)24-16-9-11-17(12-10-16)31(28,29)26-14-13-15-5-1-4-8-20(15)26/h1-12H,13-14H2,(H2,24,25,27,30).
What are the key properties of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide?
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 455.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 4950375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).