1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea

C13H9F2N3OS2 — CID 121082419

IUPAC1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C13H9F2N3OS2/c14-7-4-9(15)11-10(5-7)21-13(17-11)18-12(19)16-6-8-2-1-3-20-8/h1-5H,6H2,(H2,16,17,18,19)
InChIKeyOUXHOJOXQCGVLZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.96
Rot. Bonds3

About 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea

1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 121082419) has the molecular formula C13H9F2N3OS2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID121082419
Molecular FormulaC13H9F2N3OS2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C13H9F2N3OS2/c14-7-4-9(15)11-10(5-7)21-13(17-11)18-12(19)16-6-8-2-1-3-20-8/h1-5H,6H2,(H2,16,17,18,19)
InChIKeyOUXHOJOXQCGVLZ-UHFFFAOYSA-N
XLogP3.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082441
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082867
N-(4,6-difluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 2150798
1-(thiophen-2-ylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 47173526
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919615
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 7267144
1-(4-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 121082399
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 16911522
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544182
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea (CID 121082419) is 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)Nc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is OUXHOJOXQCGVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3OS2/c14-7-4-9(15)11-10(5-7)21-13(17-11)18-12(19)16-6-8-2-1-3-20-8/h1-5H,6H2,(H2,16,17,18,19).
What are the key properties of 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 325.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 121082419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).