1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea

C10H14FN3OS — CID 8669173

IUPAC1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ccc(F)cc1
InChIInChI=1S/C10H14FN3OS/c1-15-7-6-12-10(16)14-13-9-4-2-8(11)3-5-9/h2-5,13H,6-7H2,1H3,(H2,12,14,16)
InChIKeyOCQZQZVEMJPXRI-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.26
Rot. Bonds5

About 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea

1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea (PubChem CID 8669173) has the molecular formula C10H14FN3OS and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea
PubChem CID8669173
Molecular FormulaC10H14FN3OS
Molecular Weight243.31 g/mol
Exact Mass243.08
IUPAC Name1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ccc(F)cc1
InChIInChI=1S/C10H14FN3OS/c1-15-7-6-12-10(16)14-13-9-4-2-8(11)3-5-9/h2-5,13H,6-7H2,1H3,(H2,12,14,16)
InChIKeyOCQZQZVEMJPXRI-UHFFFAOYSA-N
XLogP1.26
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea (CID 8669173) is 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea?
The InChIKey is OCQZQZVEMJPXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3OS/c1-15-7-6-12-10(16)14-13-9-4-2-8(11)3-5-9/h2-5,13H,6-7H2,1H3,(H2,12,14,16).
What are the key properties of 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea?
1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea has a molecular weight of 243.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoroanilino)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8669173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).