1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

C15H14N4O2S — CID 6164365

IUPAC1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=N\NC(=S)NCc1ccccc1
InChIInChI=1S/C15H14N4O2S/c20-19(21)14-9-5-4-8-13(14)11-17-18-15(22)16-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,16,18,22)/b17-11-
InChIKeyLCFBQDCCVOXJBJ-BOPFTXTBSA-N
MW314.37 g/mol
LogP2.59
Rot. Bonds5

About 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea

1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea (PubChem CID 6164365) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
PubChem CID6164365
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccccc1/C=N\NC(=S)NCc1ccccc1
InChIInChI=1S/C15H14N4O2S/c20-19(21)14-9-5-4-8-13(14)11-17-18-15(22)16-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,16,18,22)/b17-11-
InChIKeyLCFBQDCCVOXJBJ-BOPFTXTBSA-N
XLogP2.59
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6062602
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
1-benzyl-3-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]thiourea
CID 4075173
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
CID 6878920

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea (CID 6164365) is 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccccc1/C=N\NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
The InChIKey is LCFBQDCCVOXJBJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H14N4O2S/c20-19(21)14-9-5-4-8-13(14)11-17-18-15(22)16-10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,16,18,22)/b17-11-.
What are the key properties of 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea?
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea has a molecular weight of 314.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6164365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).