1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea

C25H27N3O2S2 — CID 29057476

IUPAC1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1
InChIInChI=1S/C25H27N3O2S2/c1-3-18(2)19-8-10-21(11-9-19)26-25(31)27-22-12-14-23(15-13-22)32(29,30)28-17-16-20-6-4-5-7-24(20)28/h4-15,18H,3,16-17H2,1-2H3,(H2,26,27,31)/t18-/m1/s1
InChIKeyLVLUWUBPBYZDEV-GOSISDBHSA-N
MW465.64 g/mol
LogP5.76
Rot. Bonds6

About 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea

1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea (PubChem CID 29057476) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
PubChem CID29057476
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC Name1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1
InChIInChI=1S/C25H27N3O2S2/c1-3-18(2)19-8-10-21(11-9-19)26-25(31)27-22-12-14-23(15-13-22)32(29,30)28-17-16-20-6-4-5-7-24(20)28/h4-15,18H,3,16-17H2,1-2H3,(H2,26,27,31)/t18-/m1/s1
InChIKeyLVLUWUBPBYZDEV-GOSISDBHSA-N
XLogP5.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.76
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-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 17189506
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
(3R)-5-[4-(2,3-dihydroindol-1-ylsulfonyl)anilino]-3-methyl-5-oxopentanoic acid
CID 27522470
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 43106392
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
1-(3,4-dichlorophenyl)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]thiourea
CID 25237380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea (CID 29057476) is 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea is CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea?
The InChIKey is LVLUWUBPBYZDEV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-3-18(2)19-8-10-21(11-9-19)26-25(31)27-22-12-14-23(15-13-22)32(29,30)28-17-16-20-6-4-5-7-24(20)28/h4-15,18H,3,16-17H2,1-2H3,(H2,26,27,31)/t18-/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea?
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea has a molecular weight of 465.64 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea is sourced from PubChem (CID 29057476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).