1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea

C15H12FN3OS — CID 70645052

IUPAC1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc2cnsc2c1
InChIInChI=1S/C15H12FN3OS/c16-12-4-1-10(2-5-12)8-17-15(20)19-13-6-3-11-9-18-21-14(11)7-13/h1-7,9H,8H2,(H2,17,19,20)
InChIKeyLHSRUAIESZEUNS-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.76
Rot. Bonds3

About 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea

1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 70645052) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID70645052
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)Nc1ccc2cnsc2c1
InChIInChI=1S/C15H12FN3OS/c16-12-4-1-10(2-5-12)8-17-15(20)19-13-6-3-11-9-18-21-14(11)7-13/h1-7,9H,8H2,(H2,17,19,20)
InChIKeyLHSRUAIESZEUNS-UHFFFAOYSA-N
XLogP3.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea (CID 70645052) is 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc2cnsc2c1.
What is the InChIKey of 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is LHSRUAIESZEUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-12-4-1-10(2-5-12)8-17-15(20)19-13-6-3-11-9-18-21-14(11)7-13/h1-7,9H,8H2,(H2,17,19,20).
What are the key properties of 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea?
1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 301.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-6-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 70645052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).