1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea

C15H14N4O3S — CID 135499980

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea
SMILESO=[N+]([O-])c1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C15H14N4O3S/c20-14-4-2-1-3-12(14)10-17-18-15(23)16-9-11-5-7-13(8-6-11)19(21)22/h1-8,10,20H,9H2,(H2,16,18,23)/b17-10+
InChIKeyCMCJITFSQCIBHM-LICLKQGHSA-N
MW330.37 g/mol
LogP2.30
Rot. Bonds5

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea (PubChem CID 135499980) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea
PubChem CID135499980
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea
SMILESO=[N+]([O-])c1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C15H14N4O3S/c20-14-4-2-1-3-12(14)10-17-18-15(23)16-9-11-5-7-13(8-6-11)19(21)22/h1-8,10,20H,9H2,(H2,16,18,23)/b17-10+
InChIKeyCMCJITFSQCIBHM-LICLKQGHSA-N
XLogP2.30
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
Hydrazinecarbothioamide, 2-[(2-hydroxy-5-nitrophenyl)methylene]-
CID 3111530
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
1-benzyl-3-[[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]thiourea
CID 135521626
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-4-nitro-phenol
CID 135536564
2-Hydroxy-5-nitrobenzaldehyde thiosemicarbazone
CID 135478437
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135687152
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136186677
1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 155556528
1-(4-fluorophenyl)-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135688160
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135559909

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea (CID 135499980) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea is O=[N+]([O-])c1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea?
The InChIKey is CMCJITFSQCIBHM-LICLKQGHSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-14-4-2-1-3-12(14)10-17-18-15(23)16-9-11-5-7-13(8-6-11)19(21)22/h1-8,10,20H,9H2,(H2,16,18,23)/b17-10+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea has a molecular weight of 330.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea is sourced from PubChem (CID 135499980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).