1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

C15H10F3N3OS — CID 175678594

IUPAC1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)9-5-7-10(8-6-9)19-13(22)21-14-20-11-3-1-2-4-12(11)23-14/h1-8H,(H2,19,20,21,22)
InChIKeyMUDXNMBQUFEFLH-UHFFFAOYSA-N
MW337.33 g/mol
LogP4.96
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 175678594) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID175678594
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)9-5-7-10(8-6-9)19-13(22)21-14-20-11-3-1-2-4-12(11)23-14/h1-8H,(H2,19,20,21,22)
InChIKeyMUDXNMBQUFEFLH-UHFFFAOYSA-N
XLogP4.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1-[4-pyridin-2-yl-5-(trifluoromethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 122690920
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 175678594) is 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MUDXNMBQUFEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)9-5-7-10(8-6-9)19-13(22)21-14-20-11-3-1-2-4-12(11)23-14/h1-8H,(H2,19,20,21,22).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 337.33 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 175678594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).