1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C14H12N4O5S — CID 135683508

IUPAC1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C14H12N4O5S/c19-11-6-5-8(12(20)13(11)21)7-15-17-14(24)16-9-3-1-2-4-10(9)18(22)23/h1-7,19-21H,(H2,16,17,24)/b15-7+
InChIKeyAOOQGIHBBWDFHM-VIZOYTHASA-N
MW348.34 g/mol
LogP2.03
Rot. Bonds4

About 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135683508) has the molecular formula C14H12N4O5S and a molecular weight of 348.34 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID135683508
Molecular FormulaC14H12N4O5S
Molecular Weight348.34 g/mol
Exact Mass348.05
IUPAC Name1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C14H12N4O5S/c19-11-6-5-8(12(20)13(11)21)7-15-17-14(24)16-9-3-1-2-4-10(9)18(22)23/h1-7,19-21H,(H2,16,17,24)/b15-7+
InChIKeyAOOQGIHBBWDFHM-VIZOYTHASA-N
XLogP2.03
TPSA140.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
1-[(3-Hydroxy-4-methoxy-benzylidene)amino]-3-(2-nitrophenyl)thiourea
CID 9675583
1-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-nitrophenyl)thiourea
CID 135433243
1-(2-nitrophenyl)-3-[[(E)-(6-oxo-4-propoxycyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135521482
1-phenyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136245024
1-phenyl-3-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136961633
1-[(2-Hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 3456292
1-[(3-Ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 5194536
Hydrazinecarbothioamide, N-phenyl-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-
CID 135804059
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135612469
1-phenyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]urea
CID 136227987
1-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 136224143

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 135683508) is 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is AOOQGIHBBWDFHM-VIZOYTHASA-N. The full InChI is InChI=1S/C14H12N4O5S/c19-11-6-5-8(12(20)13(11)21)7-15-17-14(24)16-9-3-1-2-4-10(9)18(22)23/h1-7,19-21H,(H2,16,17,24)/b15-7+.
What are the key properties of 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 348.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135683508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).