1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea

C14H10FN3O3S2 — CID 70683254

IUPAC1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea
SMILESO=C1NS(=O)(=O)c2cc(NC(=S)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C14H10FN3O3S2/c15-8-1-3-9(4-2-8)16-14(22)17-10-5-6-11-12(7-10)23(20,21)18-13(11)19/h1-7H,(H,18,19)(H2,16,17,22)
InChIKeyJEUOVOYTBAUKNR-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.07
Rot. Bonds2

About 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea

1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea (PubChem CID 70683254) has the molecular formula C14H10FN3O3S2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea
PubChem CID70683254
Molecular FormulaC14H10FN3O3S2
Molecular Weight351.38 g/mol
Exact Mass351.01
IUPAC Name1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea
SMILESO=C1NS(=O)(=O)c2cc(NC(=S)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C14H10FN3O3S2/c15-8-1-3-9(4-2-8)16-14(22)17-10-5-6-11-12(7-10)23(20,21)18-13(11)19/h1-7H,(H,18,19)(H2,16,17,22)
InChIKeyJEUOVOYTBAUKNR-UHFFFAOYSA-N
XLogP2.07
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea (CID 70683254) is 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea is O=C1NS(=O)(=O)c2cc(NC(=S)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea?
The InChIKey is JEUOVOYTBAUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3S2/c15-8-1-3-9(4-2-8)16-14(22)17-10-5-6-11-12(7-10)23(20,21)18-13(11)19/h1-7H,(H,18,19)(H2,16,17,22).
What are the key properties of 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea?
1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea has a molecular weight of 351.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-6-yl)thiourea is sourced from PubChem (CID 70683254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).