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

C25H27N3O2S2 — CID 2157791

IUPAC3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIInChI=1S/C25H27N3O2S2/c1-17-20(21-8-4-5-9-22(21)26-17)12-13-28(16-19-7-6-14-32-19)25(31)27-23-15-18(29-2)10-11-24(23)30-3/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,31)
InChIKeyCBYUCPYFKGYOHO-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.00
Rot. Bonds8

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

3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157791) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157791
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC Name3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIInChI=1S/C25H27N3O2S2/c1-17-20(21-8-4-5-9-22(21)26-17)12-13-28(16-19-7-6-14-32-19)25(31)27-23-15-18(29-2)10-11-24(23)30-3/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,31)
InChIKeyCBYUCPYFKGYOHO-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 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2157791) is 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is CBYUCPYFKGYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-17-20(21-8-4-5-9-22(21)26-17)12-13-28(16-19-7-6-14-32-19)25(31)27-23-15-18(29-2)10-11-24(23)30-3/h4-11,14-15,26H,12-13,16H2,1-3H3,(H,27,31).
What are the key properties of 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-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 3-(2,5-dimethoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).