3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea

C17H9F2N5OS — CID 146255893

IUPAC3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(C#N)c(C#N)c1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C17H9F2N5OS/c1-24(17-23-15-13(19)5-11(18)6-14(15)26-17)16(25)22-12-3-2-9(7-20)10(4-12)8-21/h2-6H,1H3,(H,22,25)
InChIKeyZFTYVUHOPYJNQJ-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.99
Rot. Bonds2

About 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea

3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea (PubChem CID 146255893) has the molecular formula C17H9F2N5OS and a molecular weight of 369.36 g/mol. Its IUPAC name is 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea
PubChem CID146255893
Molecular FormulaC17H9F2N5OS
Molecular Weight369.36 g/mol
Exact Mass369.05
IUPAC Name3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(C#N)c(C#N)c1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C17H9F2N5OS/c1-24(17-23-15-13(19)5-11(18)6-14(15)26-17)16(25)22-12-3-2-9(7-20)10(4-12)8-21/h2-6H,1H3,(H,22,25)
InChIKeyZFTYVUHOPYJNQJ-UHFFFAOYSA-N
XLogP3.99
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 7512959
2-(3-chloro-4-cyanoanilino)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)acetamide
CID 146255152
N-(3,4-dicyanophenyl)acetamide
CID 12938829
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-difluorobenzamide
CID 43960489
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenoxybenzamide;hydrochloride
CID 44924949
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 16808525
4-(dibutylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43959203
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
2-[(4-chlorobenzoyl)-(4,6-difluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7511088
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea?
The IUPAC name of 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea (CID 146255893) is 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea.
What is the SMILES notation for 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea?
The canonical SMILES for 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea is CN(C(=O)Nc1ccc(C#N)c(C#N)c1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea?
The InChIKey is ZFTYVUHOPYJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N5OS/c1-24(17-23-15-13(19)5-11(18)6-14(15)26-17)16(25)22-12-3-2-9(7-20)10(4-12)8-21/h2-6H,1H3,(H,22,25).
What are the key properties of 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea?
3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea has a molecular weight of 369.36 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dicyanophenyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylurea is sourced from PubChem (CID 146255893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).