1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea

C18H15ClF2N4OS — CID 139750364

IUPAC1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea
SMILESCN(C)c1nc(-c2ccccc2Cl)c(NC(=O)Nc2c(F)cccc2F)s1
InChIInChI=1S/C18H15ClF2N4OS/c1-25(2)18-23-14(10-6-3-4-7-11(10)19)16(27-18)24-17(26)22-15-12(20)8-5-9-13(15)21/h3-9H,1-2H3,(H2,22,24,26)
InChIKeyJNGZIXXAFBUGTN-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.45
Rot. Bonds4

About 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea

1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea (PubChem CID 139750364) has the molecular formula C18H15ClF2N4OS and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea
PubChem CID139750364
Molecular FormulaC18H15ClF2N4OS
Molecular Weight408.86 g/mol
Exact Mass408.06
IUPAC Name1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea
SMILESCN(C)c1nc(-c2ccccc2Cl)c(NC(=O)Nc2c(F)cccc2F)s1
InChIInChI=1S/C18H15ClF2N4OS/c1-25(2)18-23-14(10-6-3-4-7-11(10)19)16(27-18)24-17(26)22-15-12(20)8-5-9-13(15)21/h3-9H,1-2H3,(H2,22,24,26)
InChIKeyJNGZIXXAFBUGTN-UHFFFAOYSA-N
XLogP5.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea (CID 139750364) is 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea is CN(C)c1nc(-c2ccccc2Cl)c(NC(=O)Nc2c(F)cccc2F)s1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea?
The InChIKey is JNGZIXXAFBUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4OS/c1-25(2)18-23-14(10-6-3-4-7-11(10)19)16(27-18)24-17(26)22-15-12(20)8-5-9-13(15)21/h3-9H,1-2H3,(H2,22,24,26).
What are the key properties of 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea?
1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea has a molecular weight of 408.86 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-2-(dimethylamino)-1,3-thiazol-5-yl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 139750364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).