1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C14H16FN3OS2 — CID 3001092

IUPAC1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C14H16FN3OS2/c1-2-19-12-5-3-4-11(15)10(12)6-7-16-13(20)18-14-17-8-9-21-14/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,18,20)
InChIKeyHULWVKFKDFHZQG-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001092) has the molecular formula C14H16FN3OS2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001092
Molecular FormulaC14H16FN3OS2
Molecular Weight325.43 g/mol
Exact Mass325.07
IUPAC Name1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCCOc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIInChI=1S/C14H16FN3OS2/c1-2-19-12-5-3-4-11(15)10(12)6-7-16-13(20)18-14-17-8-9-21-14/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,18,20)
InChIKeyHULWVKFKDFHZQG-UHFFFAOYSA-N
XLogP3.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001092) is 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is CCOc1cccc(F)c1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is HULWVKFKDFHZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS2/c1-2-19-12-5-3-4-11(15)10(12)6-7-16-13(20)18-14-17-8-9-21-14/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 325.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).