1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea

C14H11ClFN3O2S — CID 2955388

IUPAC1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cc(F)ccc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClFN3O2S/c15-10-3-1-9(2-4-10)8-17-14(22)18-12-6-5-11(16)7-13(12)19(20)21/h1-7H,8H2,(H2,17,18,22)
InChIKeyZHUBFJJECFPMCJ-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.87
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea

1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea (PubChem CID 2955388) has the molecular formula C14H11ClFN3O2S and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea
PubChem CID2955388
Molecular FormulaC14H11ClFN3O2S
Molecular Weight339.78 g/mol
Exact Mass339.02
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cc(F)ccc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClFN3O2S/c15-10-3-1-9(2-4-10)8-17-14(22)18-12-6-5-11(16)7-13(12)19(20)21/h1-7H,8H2,(H2,17,18,22)
InChIKeyZHUBFJJECFPMCJ-UHFFFAOYSA-N
XLogP3.87
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea (CID 2955388) is 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea is O=[N+]([O-])c1cc(F)ccc1NC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea?
The InChIKey is ZHUBFJJECFPMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2S/c15-10-3-1-9(2-4-10)8-17-14(22)18-12-6-5-11(16)7-13(12)19(20)21/h1-7H,8H2,(H2,17,18,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea has a molecular weight of 339.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(4-fluoro-2-nitrophenyl)thiourea is sourced from PubChem (CID 2955388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).