1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea

C18H20FN3OS — CID 3372572

IUPAC1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1
InChIInChI=1S/C18H20FN3OS/c1-12-15(16-10-13(19)5-6-17(16)21-12)7-8-22(18(24)20-2)11-14-4-3-9-23-14/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyZPYVXDNRWKYWBE-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.76
Rot. Bonds5

About 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea

1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea (PubChem CID 3372572) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
PubChem CID3372572
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1
InChIInChI=1S/C18H20FN3OS/c1-12-15(16-10-13(19)5-6-17(16)21-12)7-8-22(18(24)20-2)11-14-4-3-9-23-14/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyZPYVXDNRWKYWBE-UHFFFAOYSA-N
XLogP3.76
TPSA44.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The IUPAC name of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea (CID 3372572) is 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The canonical SMILES for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea is CNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1.
What is the InChIKey of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The InChIKey is ZPYVXDNRWKYWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-12-15(16-10-13(19)5-6-17(16)21-12)7-8-22(18(24)20-2)11-14-4-3-9-23-14/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea has a molecular weight of 345.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea is sourced from PubChem (CID 3372572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).