1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

C14H10FN3OS2 — CID 3003893

IUPAC1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESO=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F
InChIInChI=1S/C14H10FN3OS2/c15-9-3-1-2-4-10(9)17-13(19)16-8-5-6-11-12(7-8)21-14(20)18-11/h1-7H,(H,18,20)(H2,16,17,19)
InChIKeyXXZCEVYIMOVDGT-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.74
Rot. Bonds2

About 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (PubChem CID 3003893) has the molecular formula C14H10FN3OS2 and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
PubChem CID3003893
Molecular FormulaC14H10FN3OS2
Molecular Weight319.39 g/mol
Exact Mass319.02
IUPAC Name1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESO=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F
InChIInChI=1S/C14H10FN3OS2/c15-9-3-1-2-4-10(9)17-13(19)16-8-5-6-11-12(7-8)21-14(20)18-11/h1-7H,(H,18,20)(H2,16,17,19)
InChIKeyXXZCEVYIMOVDGT-UHFFFAOYSA-N
XLogP4.74
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (CID 3003893) is 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is O=C(Nc1ccc2[nH]c(=S)sc2c1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The InChIKey is XXZCEVYIMOVDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3OS2/c15-9-3-1-2-4-10(9)17-13(19)16-8-5-6-11-12(7-8)21-14(20)18-11/h1-7H,(H,18,20)(H2,16,17,19).
What are the key properties of 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea has a molecular weight of 319.39 g/mol, XLogP of 4.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 3003893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).