1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

C16H7F5N4OS — CID 146254991

IUPAC1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1cc(F)c(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c(F)c1
InChIInChI=1S/C16H7F5N4OS/c17-9-3-7(6-22)4-10(18)13(9)24-14(26)25-15-23-11-2-1-8(16(19,20)21)5-12(11)27-15/h1-5H,(H2,23,24,25,26)
InChIKeyROUYBDNJOWDEBP-UHFFFAOYSA-N
MW398.32 g/mol
LogP5.11
Rot. Bonds2

About 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 146254991) has the molecular formula C16H7F5N4OS and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID146254991
Molecular FormulaC16H7F5N4OS
Molecular Weight398.32 g/mol
Exact Mass398.03
IUPAC Name1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILESN#Cc1cc(F)c(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c(F)c1
InChIInChI=1S/C16H7F5N4OS/c17-9-3-7(6-22)4-10(18)13(9)24-14(26)25-15-23-11-2-1-8(16(19,20)21)5-12(11)27-15/h1-5H,(H2,23,24,25,26)
InChIKeyROUYBDNJOWDEBP-UHFFFAOYSA-N
XLogP5.11
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.32
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 143516371
1-(4-cyano-3,5-difluorophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255164
1-(3-cyanophenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 146255052
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-(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
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
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-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (CID 146254991) is 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is N#Cc1cc(F)c(NC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c(F)c1.
What is the InChIKey of 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is ROUYBDNJOWDEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F5N4OS/c17-9-3-7(6-22)4-10(18)13(9)24-14(26)25-15-23-11-2-1-8(16(19,20)21)5-12(11)27-15/h1-5H,(H2,23,24,25,26).
What are the key properties of 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 398.32 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 146254991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).