3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea

C24H24FN3OS2 — CID 2158155

IUPAC3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3cccc(F)c3)c2c1
InChIInChI=1S/C24H24FN3OS2/c1-16-21(22-14-19(29-2)8-9-23(22)26-16)10-11-28(15-20-7-4-12-31-20)24(30)27-18-6-3-5-17(25)13-18/h3-9,12-14,26H,10-11,15H2,1-2H3,(H,27,30)
InChIKeyASCXTZDBZIXCLK-UHFFFAOYSA-N
MW453.61 g/mol
LogP6.13
Rot. Bonds7

About 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea

3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2158155) has the molecular formula C24H24FN3OS2 and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2158155
Molecular FormulaC24H24FN3OS2
Molecular Weight453.61 g/mol
Exact Mass453.13
IUPAC Name3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3cccc(F)c3)c2c1
InChIInChI=1S/C24H24FN3OS2/c1-16-21(22-14-19(29-2)8-9-23(22)26-16)10-11-28(15-20-7-4-12-31-20)24(30)27-18-6-3-5-17(25)13-18/h3-9,12-14,26H,10-11,15H2,1-2H3,(H,27,30)
InChIKeyASCXTZDBZIXCLK-UHFFFAOYSA-N
XLogP6.13
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2158155) is 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3cccc(F)c3)c2c1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ASCXTZDBZIXCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3OS2/c1-16-21(22-14-19(29-2)8-9-23(22)26-16)10-11-28(15-20-7-4-12-31-20)24(30)27-18-6-3-5-17(25)13-18/h3-9,12-14,26H,10-11,15H2,1-2H3,(H,27,30).
What are the key properties of 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 453.61 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2158155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).