1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea

C22H21N3O2S2 — CID 25237349

IUPAC1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O2S2/c1-16-6-2-4-8-20(16)24-22(28)23-18-10-12-19(13-11-18)29(26,27)25-15-14-17-7-3-5-9-21(17)25/h2-13H,14-15H2,1H3,(H2,23,24,28)
InChIKeyARWPJEMMQMPEKE-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.56
Rot. Bonds4

About 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea

1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea (PubChem CID 25237349) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
PubChem CID25237349
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C22H21N3O2S2/c1-16-6-2-4-8-20(16)24-22(28)23-18-10-12-19(13-11-18)29(26,27)25-15-14-17-7-3-5-9-21(17)25/h2-13H,14-15H2,1H3,(H2,23,24,28)
InChIKeyARWPJEMMQMPEKE-UHFFFAOYSA-N
XLogP4.56
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.56
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

1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 25237345
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
1-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 25237388
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380
(2S)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(2-methylphenoxy)propanamide
CID 42505329
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787520
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea (CID 25237349) is 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea?
The InChIKey is ARWPJEMMQMPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-16-6-2-4-8-20(16)24-22(28)23-18-10-12-19(13-11-18)29(26,27)25-15-14-17-7-3-5-9-21(17)25/h2-13H,14-15H2,1H3,(H2,23,24,28).
What are the key properties of 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea?
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea has a molecular weight of 423.56 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 25237349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).