1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea

C17H13F2N3OS — CID 91937792

IUPAC1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2o1
InChIInChI=1S/C17H13F2N3OS/c1-10(16-8-11-4-2-3-5-15(11)23-16)21-22-17(24)20-14-7-6-12(18)9-13(14)19/h2-9H,1H3,(H2,20,22,24)/b21-10+
InChIKeyAWFGMPXWNSZBJK-UFFVCSGVSA-N
MW345.37 g/mol
LogP4.42
Rot. Bonds3

About 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea

1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 91937792) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
PubChem CID91937792
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Name1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2o1
InChIInChI=1S/C17H13F2N3OS/c1-10(16-8-11-4-2-3-5-15(11)23-16)21-22-17(24)20-14-7-6-12(18)9-13(14)19/h2-9H,1H3,(H2,20,22,24)/b21-10+
InChIKeyAWFGMPXWNSZBJK-UFFVCSGVSA-N
XLogP4.42
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.42
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-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea (CID 91937792) is 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea is C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2o1.
What is the InChIKey of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is AWFGMPXWNSZBJK-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H13F2N3OS/c1-10(16-8-11-4-2-3-5-15(11)23-16)21-22-17(24)20-14-7-6-12(18)9-13(14)19/h2-9H,1H3,(H2,20,22,24)/b21-10+.
What are the key properties of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea?
1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 345.37 g/mol, XLogP of 4.42, 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-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 91937792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).