1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea

C21H25FN4OS — CID 3530847

IUPAC1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1
InChIInChI=1S/C21H25FN4OS/c1-15-18(19-13-17(22)3-4-20(19)25-15)7-11-26(21(28)24-10-12-27-2)14-16-5-8-23-9-6-16/h3-6,8-9,13,25H,7,10-12,14H2,1-2H3,(H,24,28)
InChIKeyIPQQTVYSFWMNDV-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.58
Rot. Bonds8

About 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea

1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 3530847) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID3530847
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1
InChIInChI=1S/C21H25FN4OS/c1-15-18(19-13-17(22)3-4-20(19)25-15)7-11-26(21(28)24-10-12-27-2)14-16-5-8-23-9-6-16/h3-6,8-9,13,25H,7,10-12,14H2,1-2H3,(H,24,28)
InChIKeyIPQQTVYSFWMNDV-UHFFFAOYSA-N
XLogP3.58
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea (CID 3530847) is 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea is COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccncc1.
What is the InChIKey of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is IPQQTVYSFWMNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS/c1-15-18(19-13-17(22)3-4-20(19)25-15)7-11-26(21(28)24-10-12-27-2)14-16-5-8-23-9-6-16/h3-6,8-9,13,25H,7,10-12,14H2,1-2H3,(H,24,28).
What are the key properties of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 400.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 3530847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).