1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea

C17H22N2O2S — CID 3681004

IUPAC1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
SMILESCOCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1
InChIInChI=1S/C17H22N2O2S/c1-13-7-4-5-8-15(13)18-17(22)19(10-12-20-3)14(2)16-9-6-11-21-16/h4-9,11,14H,10,12H2,1-3H3,(H,18,22)
InChIKeyPCWIIXOPLHDBSJ-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.99
Rot. Bonds6

About 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea

1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea (PubChem CID 3681004) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
PubChem CID3681004
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
SMILESCOCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1
InChIInChI=1S/C17H22N2O2S/c1-13-7-4-5-8-15(13)18-17(22)19(10-12-20-3)14(2)16-9-6-11-21-16/h4-9,11,14H,10,12H2,1-3H3,(H,18,22)
InChIKeyPCWIIXOPLHDBSJ-UHFFFAOYSA-N
XLogP3.99
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea (CID 3681004) is 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea is COCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1.
What is the InChIKey of 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea?
The InChIKey is PCWIIXOPLHDBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-7-4-5-8-15(13)18-17(22)19(10-12-20-3)14(2)16-9-6-11-21-16/h4-9,11,14H,10,12H2,1-3H3,(H,18,22).
What are the key properties of 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea?
1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea has a molecular weight of 318.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-2-yl)ethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 3681004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).