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

C24H25N3OS2 — CID 2157789

IUPAC3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIInChI=1S/C24H25N3OS2/c1-17-21(22-10-3-4-11-23(22)25-17)12-13-27(16-20-9-6-14-30-20)24(29)26-18-7-5-8-19(15-18)28-2/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,29)
InChIKeyFVZIWOKPRSIMEC-UHFFFAOYSA-N
MW435.62 g/mol
LogP5.99
Rot. Bonds7

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

3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157789) has the molecular formula C24H25N3OS2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157789
Molecular FormulaC24H25N3OS2
Molecular Weight435.62 g/mol
Exact Mass435.14
IUPAC Name3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIInChI=1S/C24H25N3OS2/c1-17-21(22-10-3-4-11-23(22)25-17)12-13-27(16-20-9-6-14-30-20)24(29)26-18-7-5-8-19(15-18)28-2/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,29)
InChIKeyFVZIWOKPRSIMEC-UHFFFAOYSA-N
XLogP5.99
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.99
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-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2157789) is 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is FVZIWOKPRSIMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS2/c1-17-21(22-10-3-4-11-23(22)25-17)12-13-27(16-20-9-6-14-30-20)24(29)26-18-7-5-8-19(15-18)28-2/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,29).
What are the key properties of 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 435.62 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).