(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide

C18H21N3O2S2 — CID 27520493

IUPAC(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCNS(=O)(=O)c1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H21N3O2S2/c1-3-19-25(22,23)16-10-8-15(9-11-16)20-18(24)21-13(2)12-14-6-4-5-7-17(14)21/h4-11,13,19H,3,12H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyFBHFTEGALLOFDY-ZDUSSCGKSA-N
MW375.52 g/mol
LogP3.13
Rot. Bonds4

About (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide

(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 27520493) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID27520493
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCNS(=O)(=O)c1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H21N3O2S2/c1-3-19-25(22,23)16-10-8-15(9-11-16)20-18(24)21-13(2)12-14-6-4-5-7-17(14)21/h4-11,13,19H,3,12H2,1-2H3,(H,20,24)/t13-/m0/s1
InChIKeyFBHFTEGALLOFDY-ZDUSSCGKSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
N-[4-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 113001166
(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7733596
N-ethyl-3-(2-methyl-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 42940837
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
(2R)-N-[4-(ethylsulfamoyl)phenyl]-2-methylpiperidine-1-carbothioamide
CID 27518485
4-(2-methyl-2,3-dihydroindole-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
CID 109058986
2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
1-[4-(ethylsulfamoyl)phenyl]-3-phenylthiourea
CID 19680507
N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 17255662
4-(2-methyl-2,3-dihydroindole-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 55523351

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 27520493) is (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide is CCNS(=O)(=O)c1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1.
What is the InChIKey of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is FBHFTEGALLOFDY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-3-19-25(22,23)16-10-8-15(9-11-16)20-18(24)21-13(2)12-14-6-4-5-7-17(14)21/h4-11,13,19H,3,12H2,1-2H3,(H,20,24)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide?
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 375.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 27520493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).