1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C16H16N4O4S — CID 135433243

IUPAC1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O
InChIInChI=1S/C16H16N4O4S/c1-2-24-14-9-5-6-11(15(14)21)10-17-19-16(25)18-12-7-3-4-8-13(12)20(22)23/h3-10,21H,2H2,1H3,(H2,18,19,25)/b17-10+
InChIKeyLPGGQSCGNNJPPA-LICLKQGHSA-N
MW360.40 g/mol
LogP3.02
Rot. Bonds6

About 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 135433243) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID135433243
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O
InChIInChI=1S/C16H16N4O4S/c1-2-24-14-9-5-6-11(15(14)21)10-17-19-16(25)18-12-7-3-4-8-13(12)20(22)23/h3-10,21H,2H2,1H3,(H2,18,19,25)/b17-10+
InChIKeyLPGGQSCGNNJPPA-LICLKQGHSA-N
XLogP3.02
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-nitrophenyl)-3-[[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135433256
4-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799
2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-3-(2-nitrophenyl)thiourea
CID 9675583
1-(2-nitrophenyl)-3-[[(E)-(6-oxo-4-propoxycyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135521482
3-Ethoxy-4-hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135491239
1-[(2-Hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 3456292
1-[(3-Ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 5194536
1-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 9616239
4-Hydroxy-3-methoxybenzaldehyde N-(4-methoxyphenyl)thiosemicarbazone
CID 135472953
1-[[(E)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-(4-methylphenyl)thiourea
CID 135490424
1-(3-Fluorophenyl)-3-[(E)-[(2-hydroxy-3-methoxyphenyl)methylidene]amino]thiourea
CID 135607575

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 135433243) is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is LPGGQSCGNNJPPA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-2-24-14-9-5-6-11(15(14)21)10-17-19-16(25)18-12-7-3-4-8-13(12)20(22)23/h3-10,21H,2H2,1H3,(H2,18,19,25)/b17-10+.
What are the key properties of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 360.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 135433243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).