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

C25H27N3O2S2 — CID 2158150

IUPAC1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3OC)c2c1
InChIInChI=1S/C25H27N3O2S2/c1-17-20(21-15-18(29-2)10-11-22(21)26-17)12-13-28(16-19-7-6-14-32-19)25(31)27-23-8-4-5-9-24(23)30-3/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,31)
InChIKeyOYQOYIZQQNIJLD-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.00
Rot. Bonds8

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

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2158150) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2158150
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC Name1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3OC)c2c1
InChIInChI=1S/C25H27N3O2S2/c1-17-20(21-15-18(29-2)10-11-22(21)26-17)12-13-28(16-19-7-6-14-32-19)25(31)27-23-8-4-5-9-24(23)30-3/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,31)
InChIKeyOYQOYIZQQNIJLD-UHFFFAOYSA-N
XLogP6.00
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 2158150) is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)Nc3ccccc3OC)c2c1.
What is the InChIKey of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is OYQOYIZQQNIJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-17-20(21-15-18(29-2)10-11-22(21)26-17)12-13-28(16-19-7-6-14-32-19)25(31)27-23-8-4-5-9-24(23)30-3/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,31).
What are the key properties of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 465.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2158150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).