1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea

C17H14FN3OS — CID 91937791

IUPAC1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(F)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H14FN3OS/c1-11(16-9-12-5-2-3-8-15(12)22-16)20-21-17(23)19-14-7-4-6-13(18)10-14/h2-10H,1H3,(H2,19,21,23)/b20-11+
InChIKeyGJQKRNOBAXAROI-RGVLZGJSSA-N
MW327.38 g/mol
LogP4.28
Rot. Bonds3

About 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea

1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea (PubChem CID 91937791) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea
PubChem CID91937791
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(F)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H14FN3OS/c1-11(16-9-12-5-2-3-8-15(12)22-16)20-21-17(23)19-14-7-4-6-13(18)10-14/h2-10H,1H3,(H2,19,21,23)/b20-11+
InChIKeyGJQKRNOBAXAROI-RGVLZGJSSA-N
XLogP4.28
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea (CID 91937791) is 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea is C/C(=N\NC(=S)Nc1cccc(F)c1)c1cc2ccccc2o1.
What is the InChIKey of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea?
The InChIKey is GJQKRNOBAXAROI-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-11(16-9-12-5-2-3-8-15(12)22-16)20-21-17(23)19-14-7-4-6-13(18)10-14/h2-10H,1H3,(H2,19,21,23)/b20-11+.
What are the key properties of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea?
1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea has a molecular weight of 327.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 91937791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).