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

C10H8F3N3OS — CID 146255562

IUPAC1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILESCNC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C10H8F3N3OS/c1-14-8(17)16-9-15-6-3-2-5(10(11,12)13)4-7(6)18-9/h2-4H,1H3,(H2,14,15,16,17)
InChIKeyJAXMOLXAHINWHW-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.07
Rot. Bonds1

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

1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 146255562) has the molecular formula C10H8F3N3OS and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID146255562
Molecular FormulaC10H8F3N3OS
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Name1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILESCNC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C10H8F3N3OS/c1-14-8(17)16-9-15-6-3-2-5(10(11,12)13)4-7(6)18-9/h2-4H,1H3,(H2,14,15,16,17)
InChIKeyJAXMOLXAHINWHW-UHFFFAOYSA-N
XLogP3.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
CID 87468059
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146254991
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
4-[[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 127046492

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (CID 146255562) is 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is CNC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is JAXMOLXAHINWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c1-14-8(17)16-9-15-6-3-2-5(10(11,12)13)4-7(6)18-9/h2-4H,1H3,(H2,14,15,16,17).
What are the key properties of 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 275.26 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 146255562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).