1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C15H21N5O5S — CID 136786856

IUPAC1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H21N5O5S/c1-24-13-9-11(8-12(14(13)21)20(22)23)10-17-18-15(26)16-2-3-19-4-6-25-7-5-19/h8-10,21H,2-7H2,1H3,(H2,16,18,26)/b17-10+
InChIKeyLMQHZQNTSRXCDE-LICLKQGHSA-N
MW383.43 g/mol
LogP0.44
Rot. Bonds7

About 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 136786856) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID136786856
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H21N5O5S/c1-24-13-9-11(8-12(14(13)21)20(22)23)10-17-18-15(26)16-2-3-19-4-6-25-7-5-19/h8-10,21H,2-7H2,1H3,(H2,16,18,26)/b17-10+
InChIKeyLMQHZQNTSRXCDE-LICLKQGHSA-N
XLogP0.44
TPSA121.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784734
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508502
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5235420
4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135536617
[2-methoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 136786856) is 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is COc1cc(/C=N/NC(=S)NCCN2CCOCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is LMQHZQNTSRXCDE-LICLKQGHSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-24-13-9-11(8-12(14(13)21)20(22)23)10-17-18-15(26)16-2-3-19-4-6-25-7-5-19/h8-10,21H,2-7H2,1H3,(H2,16,18,26)/b17-10+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 383.43 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 136786856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).