1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea

C14H12FN3O2S — CID 5139828

IUPAC1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)NCc2ccccc2)ccc1F
InChIInChI=1S/C14H12FN3O2S/c15-12-7-6-11(8-13(12)18(19)20)17-14(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)
InChIKeyBOKAIGGNTVOWOJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.22
Rot. Bonds4

About 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea

1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea (PubChem CID 5139828) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea
PubChem CID5139828
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)NCc2ccccc2)ccc1F
InChIInChI=1S/C14H12FN3O2S/c15-12-7-6-11(8-13(12)18(19)20)17-14(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)
InChIKeyBOKAIGGNTVOWOJ-UHFFFAOYSA-N
XLogP3.22
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.22
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-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea (CID 5139828) is 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea is O=[N+]([O-])c1cc(NC(=S)NCc2ccccc2)ccc1F.
What is the InChIKey of 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea?
The InChIKey is BOKAIGGNTVOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-12-7-6-11(8-13(12)18(19)20)17-14(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21).
What are the key properties of 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea?
1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea has a molecular weight of 305.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluoro-3-nitrophenyl)thiourea is sourced from PubChem (CID 5139828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).