1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea

C17H19N5O4S — CID 126215968

IUPAC1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1
InChIInChI=1S/C17H19N5O4S/c1-3-18-17(27)21-20-10-12-5-7-14(15(9-12)25-4-2)26-16-8-6-13(11-19-16)22(23)24/h5-11H,3-4H2,1-2H3,(H2,18,21,27)/b20-10+
InChIKeyIJTHUWJBMXIQLK-KEBDBYFISA-N
MW389.44 g/mol
LogP3.00
Rot. Bonds8

About 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea

1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126215968) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID126215968
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1
InChIInChI=1S/C17H19N5O4S/c1-3-18-17(27)21-20-10-12-5-7-14(15(9-12)25-4-2)26-16-8-6-13(11-19-16)22(23)24/h5-11H,3-4H2,1-2H3,(H2,18,21,27)/b20-10+
InChIKeyIJTHUWJBMXIQLK-KEBDBYFISA-N
XLogP3.00
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 126206183
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
CID 737857
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126217803
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 126205804
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
N-[(Z)-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 124544835
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
3-[(Z)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126206524
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
[2-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 3346700

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea (CID 126215968) is 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1.
What is the InChIKey of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is IJTHUWJBMXIQLK-KEBDBYFISA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-3-18-17(27)21-20-10-12-5-7-14(15(9-12)25-4-2)26-16-8-6-13(11-19-16)22(23)24/h5-11H,3-4H2,1-2H3,(H2,18,21,27)/b20-10+.
What are the key properties of 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 389.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126215968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).