1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea

C20H25N3O2S — CID 4068157

IUPAC1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1
InChIInChI=1S/C20H25N3O2S/c1-15-17(18-7-3-4-8-19(18)22-15)9-11-23(14-16-6-5-12-25-16)20(26)21-10-13-24-2/h3-8,12,22H,9-11,13-14H2,1-2H3,(H,21,26)
InChIKeyZMSUZXKDJHOYSA-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.63
Rot. Bonds8

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

1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 4068157) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
PubChem CID4068157
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCOCCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1
InChIInChI=1S/C20H25N3O2S/c1-15-17(18-7-3-4-8-19(18)22-15)9-11-23(14-16-6-5-12-25-16)20(26)21-10-13-24-2/h3-8,12,22H,9-11,13-14H2,1-2H3,(H,21,26)
InChIKeyZMSUZXKDJHOYSA-UHFFFAOYSA-N
XLogP3.63
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.63
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-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea (CID 4068157) is 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea is COCCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is ZMSUZXKDJHOYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-17(18-7-3-4-8-19(18)22-15)9-11-23(14-16-6-5-12-25-16)20(26)21-10-13-24-2/h3-8,12,22H,9-11,13-14H2,1-2H3,(H,21,26).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 371.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 4068157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).