1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea

C17H20FN3OS — CID 3001123

IUPAC1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1ccc(C)cn1
InChIInChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23)
InChIKeyQOWQLJPKVFLTTM-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.46
Rot. Bonds6

About 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea

1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 3001123) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID3001123
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1ccc(C)cn1
InChIInChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23)
InChIKeyQOWQLJPKVFLTTM-UHFFFAOYSA-N
XLogP3.46
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea (CID 3001123) is 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is CCOc1cccc(F)c1CCNC(=S)Nc1ccc(C)cn1.
What is the InChIKey of 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is QOWQLJPKVFLTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 333.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 3001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).