1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

C16H8F4N4OS — CID 146242455

IUPAC1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1cc(F)cc(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1
InChIInChI=1S/C16H8F4N4OS/c17-10-3-8(7-21)4-11(6-10)22-14(25)24-15-23-12-2-1-9(16(18,19)20)5-13(12)26-15/h1-6H,(H2,22,23,24,25)
InChIKeyWLYFRLDCMZVNQC-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.97
Rot. Bonds2

About 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 146242455) has the molecular formula C16H8F4N4OS and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID146242455
Molecular FormulaC16H8F4N4OS
Molecular Weight380.33 g/mol
Exact Mass380.04
IUPAC Name1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1cc(F)cc(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1
InChIInChI=1S/C16H8F4N4OS/c17-10-3-8(7-21)4-11(6-10)22-14(25)24-15-23-12-2-1-9(16(18,19)20)5-13(12)26-15/h1-6H,(H2,22,23,24,25)
InChIKeyWLYFRLDCMZVNQC-UHFFFAOYSA-N
XLogP4.97
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146254991
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
1-(3-chloro-5-cyanophenyl)-3-(4,6-difluoro-1,3-benzothiazol-2-yl)urea
CID 146255071
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
CID 87468059
N-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
CID 146254972

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (CID 146242455) is 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is N#Cc1cc(F)cc(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1.
What is the InChIKey of 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is WLYFRLDCMZVNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N4OS/c17-10-3-8(7-21)4-11(6-10)22-14(25)24-15-23-12-2-1-9(16(18,19)20)5-13(12)26-15/h1-6H,(H2,22,23,24,25).
What are the key properties of 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 380.33 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 146242455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).