1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C14H10F2N4O2S — CID 7934361

IUPAC1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C\c1c(F)cccc1F
InChIInChI=1S/C14H10F2N4O2S/c15-10-4-3-5-11(16)9(10)8-17-19-14(23)18-12-6-1-2-7-13(12)20(21)22/h1-8H,(H2,18,19,23)/b17-8-
InChIKeyDXIRJXXITZHXEZ-IUXPMGMMSA-N
MW336.32 g/mol
LogP3.19
Rot. Bonds4

About 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 7934361) has the molecular formula C14H10F2N4O2S and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID7934361
Molecular FormulaC14H10F2N4O2S
Molecular Weight336.32 g/mol
Exact Mass336.05
IUPAC Name1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C\c1c(F)cccc1F
InChIInChI=1S/C14H10F2N4O2S/c15-10-4-3-5-11(16)9(10)8-17-19-14(23)18-12-6-1-2-7-13(12)20(21)22/h1-8H,(H2,18,19,23)/b17-8-
InChIKeyDXIRJXXITZHXEZ-IUXPMGMMSA-N
XLogP3.19
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.19
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-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
1-(2-nitrophenyl)-3-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]thiourea
CID 7934371
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 6010282
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934281
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 4525471
N-[(Z)-(2,6-difluorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9467225
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
1-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(2-nitrophenyl)thiourea
CID 25041264

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 7934361) is 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is O=[N+]([O-])c1ccccc1NC(=S)N/N=C\c1c(F)cccc1F.
What is the InChIKey of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is DXIRJXXITZHXEZ-IUXPMGMMSA-N. The full InChI is InChI=1S/C14H10F2N4O2S/c15-10-4-3-5-11(16)9(10)8-17-19-14(23)18-12-6-1-2-7-13(12)20(21)22/h1-8H,(H2,18,19,23)/b17-8-.
What are the key properties of 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 336.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 7934361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).