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

C17H14N4O3S — CID 91937795

IUPAC1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIInChI=1S/C17H14N4O3S/c1-11(16-9-12-5-2-3-8-15(12)24-16)19-20-17(25)18-13-6-4-7-14(10-13)21(22)23/h2-10H,1H3,(H2,18,20,25)/b19-11+
InChIKeyDKOZRJREUJLVBM-YBFXNURJSA-N
MW354.39 g/mol
LogP4.05
Rot. Bonds4

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

1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea (PubChem CID 91937795) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea
PubChem CID91937795
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIInChI=1S/C17H14N4O3S/c1-11(16-9-12-5-2-3-8-15(12)24-16)19-20-17(25)18-13-6-4-7-14(10-13)21(22)23/h2-10H,1H3,(H2,18,20,25)/b19-11+
InChIKeyDKOZRJREUJLVBM-YBFXNURJSA-N
XLogP4.05
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea (CID 91937795) is 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea is C/C(=N\NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1.
What is the InChIKey of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea?
The InChIKey is DKOZRJREUJLVBM-YBFXNURJSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-11(16-9-12-5-2-3-8-15(12)24-16)19-20-17(25)18-13-6-4-7-14(10-13)21(22)23/h2-10H,1H3,(H2,18,20,25)/b19-11+.
What are the key properties of 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea?
1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea has a molecular weight of 354.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 91937795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).