1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea

C13H11FN4O2S — CID 8669437

IUPAC1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea
SMILESO=[N+]([O-])c1cccc(NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C13H11FN4O2S/c14-9-4-6-10(7-5-9)15-13(21)17-16-11-2-1-3-12(8-11)18(19)20/h1-8,16H,(H2,15,17,21)
InChIKeyDIRMVJYXVSEQHP-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.05
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea

1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea (PubChem CID 8669437) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea
PubChem CID8669437
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea
SMILESO=[N+]([O-])c1cccc(NNC(=S)Nc2ccc(F)cc2)c1
InChIInChI=1S/C13H11FN4O2S/c14-9-4-6-10(7-5-9)15-13(21)17-16-11-2-1-3-12(8-11)18(19)20/h1-8,16H,(H2,15,17,21)
InChIKeyDIRMVJYXVSEQHP-UHFFFAOYSA-N
XLogP3.05
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea (CID 8669437) is 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea is O=[N+]([O-])c1cccc(NNC(=S)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea?
The InChIKey is DIRMVJYXVSEQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-9-4-6-10(7-5-9)15-13(21)17-16-11-2-1-3-12(8-11)18(19)20/h1-8,16H,(H2,15,17,21).
What are the key properties of 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea?
1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea has a molecular weight of 306.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-nitroanilino)thiourea is sourced from PubChem (CID 8669437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).