(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide

C16H17N3O2S2 — CID 972032

IUPAC(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
SMILESC[C@H]1Cc2ccccc2N1C(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H17N3O2S2/c1-11-10-12-4-2-3-5-15(12)19(11)16(22)18-13-6-8-14(9-7-13)23(17,20)21/h2-9,11H,10H2,1H3,(H,18,22)(H2,17,20,21)/t11-/m0/s1
InChIKeyXWNJBFOBUVISQU-NSHDSACASA-N
MW347.47 g/mol
LogP2.48
Rot. Bonds2

About (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide

(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide (PubChem CID 972032) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
PubChem CID972032
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
SMILESC[C@H]1Cc2ccccc2N1C(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H17N3O2S2/c1-11-10-12-4-2-3-5-15(12)19(11)16(22)18-13-6-8-14(9-7-13)23(17,20)21/h2-9,11H,10H2,1H3,(H,18,22)(H2,17,20,21)/t11-/m0/s1
InChIKeyXWNJBFOBUVISQU-NSHDSACASA-N
XLogP2.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.48
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)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 27520493
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7733596
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
4-[[[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]amino]methyl]benzenesulfonamide
CID 2504611
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 2385382
N-[4-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 113001166
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
(2R)-N-(2,3-diphenylquinoxalin-6-yl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 126338049
4-methyl-N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 3261166
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide (CID 972032) is (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide is C[C@H]1Cc2ccccc2N1C(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide?
The InChIKey is XWNJBFOBUVISQU-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-11-10-12-4-2-3-5-15(12)19(11)16(22)18-13-6-8-14(9-7-13)23(17,20)21/h2-9,11H,10H2,1H3,(H,18,22)(H2,17,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide?
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide has a molecular weight of 347.47 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 972032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).