1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

C14H11FN4OS — CID 2421730

IUPAC1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESO=c1[nH]c2ccc(NC(=S)Nc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C14H11FN4OS/c15-8-1-3-9(4-2-8)16-14(21)17-10-5-6-11-12(7-10)19-13(20)18-11/h1-7H,(H2,16,17,21)(H2,18,19,20)
InChIKeyMQVVYEBYOMPHRY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.80
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2421730) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2421730
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Name1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESO=c1[nH]c2ccc(NC(=S)Nc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C14H11FN4OS/c15-8-1-3-9(4-2-8)16-14(21)17-10-5-6-11-12(7-10)19-13(20)18-11/h1-7H,(H2,16,17,21)(H2,18,19,20)
InChIKeyMQVVYEBYOMPHRY-UHFFFAOYSA-N
XLogP2.80
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2421730) is 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is O=c1[nH]c2ccc(NC(=S)Nc3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is MQVVYEBYOMPHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4OS/c15-8-1-3-9(4-2-8)16-14(21)17-10-5-6-11-12(7-10)19-13(20)18-11/h1-7H,(H2,16,17,21)(H2,18,19,20).
What are the key properties of 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 302.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2421730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).