1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea

C19H17F3N4OS — CID 68970120

IUPAC1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2)c(=NC(=O)NCCc2cccnc2)s1
InChIInChI=1S/C19H17F3N4OS/c1-13-12-26(16-6-4-15(5-7-16)19(20,21)22)18(28-13)25-17(27)24-10-8-14-3-2-9-23-11-14/h2-7,9,11-12H,8,10H2,1H3,(H,24,27)
InChIKeyDVXBDWXYFCBSOH-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.11
Rot. Bonds4

About 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea

1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea (PubChem CID 68970120) has the molecular formula C19H17F3N4OS and a molecular weight of 406.43 g/mol. Its IUPAC name is 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea
PubChem CID68970120
Molecular FormulaC19H17F3N4OS
Molecular Weight406.43 g/mol
Exact Mass406.11
IUPAC Name1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2)c(=NC(=O)NCCc2cccnc2)s1
InChIInChI=1S/C19H17F3N4OS/c1-13-12-26(16-6-4-15(5-7-16)19(20,21)22)18(28-13)25-17(27)24-10-8-14-3-2-9-23-11-14/h2-7,9,11-12H,8,10H2,1H3,(H,24,27)
InChIKeyDVXBDWXYFCBSOH-UHFFFAOYSA-N
XLogP4.11
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-2-ylethyl)urea
CID 68969205
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
5-methyl-N-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30768894
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
CID 59611671
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea (CID 68970120) is 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea is Cc1cn(-c2ccc(C(F)(F)F)cc2)c(=NC(=O)NCCc2cccnc2)s1.
What is the InChIKey of 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea?
The InChIKey is DVXBDWXYFCBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS/c1-13-12-26(16-6-4-15(5-7-16)19(20,21)22)18(28-13)25-17(27)24-10-8-14-3-2-9-23-11-14/h2-7,9,11-12H,8,10H2,1H3,(H,24,27).
What are the key properties of 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea?
1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea has a molecular weight of 406.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 68970120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).