1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C17H18N4O4S — CID 135521482

IUPAC1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C17H18N4O4S/c1-2-9-25-13-8-7-12(16(22)10-13)11-18-20-17(26)19-14-5-3-4-6-15(14)21(23)24/h3-8,10-11,22H,2,9H2,1H3,(H2,19,20,26)/b18-11+
InChIKeyOYQUEZDYUXWBTP-WOJGMQOQSA-N
MW374.42 g/mol
LogP3.41
Rot. Bonds7

About 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 135521482) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID135521482
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIInChI=1S/C17H18N4O4S/c1-2-9-25-13-8-7-12(16(22)10-13)11-18-20-17(26)19-14-5-3-4-6-15(14)21(23)24/h3-8,10-11,22H,2,9H2,1H3,(H2,19,20,26)/b18-11+
InChIKeyOYQUEZDYUXWBTP-WOJGMQOQSA-N
XLogP3.41
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.41
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

N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-2-nitroaniline
CID 9654396
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-3-(2-nitrophenyl)thiourea
CID 9675583
2-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135401262
1-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-nitrophenyl)thiourea
CID 135433243
1-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 137638336
1-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-3-phenylthiourea
CID 137644730
1-[(E)-[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-6-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 137661413
1-[(2-Hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 3456292
1-[(3-Ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 5194536
(2E)-2-(2,4-dimethoxybenzylidene)-N-phenylhydrazinecarbothioamide
CID 7575255
4-Methoxysalicylaldehyde 4-phenylthiosemicarbazone
CID 139060521
1-[(E)-(4-hydroxy-2,6-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 136240232

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 135521482) is 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is CCCOc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c(O)c1.
What is the InChIKey of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is OYQUEZDYUXWBTP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-9-25-13-8-7-12(16(22)10-13)11-18-20-17(26)19-14-5-3-4-6-15(14)21(23)24/h3-8,10-11,22H,2,9H2,1H3,(H2,19,20,26)/b18-11+.
What are the key properties of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 374.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 135521482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).