1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea

C12H16N4O3S — CID 3385289

IUPAC1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
SMILESCOCCNC(=S)NN=C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N4O3S/c1-9(14-15-12(20)13-7-8-19-2)10-3-5-11(6-4-10)16(17)18/h3-6H,7-8H2,1-2H3,(H2,13,15,20)
InChIKeyUZLZCAXYQVTVON-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.43
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea

1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea (PubChem CID 3385289) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
PubChem CID3385289
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
SMILESCOCCNC(=S)NN=C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N4O3S/c1-9(14-15-12(20)13-7-8-19-2)10-3-5-11(6-4-10)16(17)18/h3-6H,7-8H2,1-2H3,(H2,13,15,20)
InChIKeyUZLZCAXYQVTVON-UHFFFAOYSA-N
XLogP1.43
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-(2-methoxyethyl)-3-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thiourea
CID 7934521
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea (CID 3385289) is 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea is COCCNC(=S)NN=C(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is UZLZCAXYQVTVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-9(14-15-12(20)13-7-8-19-2)10-3-5-11(6-4-10)16(17)18/h3-6H,7-8H2,1-2H3,(H2,13,15,20).
What are the key properties of 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea?
1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 296.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 3385289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).