1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

C12H9Br2F3N4OS — CID 67057417

IUPAC1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc(Br)c(-c2nc(C(F)(F)F)cs2)c1Br
InChIInChI=1S/C12H9Br2F3N4OS/c1-2-18-11(22)21-9-8(14)7(5(13)3-19-9)10-20-6(4-23-10)12(15,16)17/h3-4H,2H2,1H3,(H2,18,19,21,22)
InChIKeyBSSCCDPHGURWQH-UHFFFAOYSA-N
MW474.10 g/mol
LogP4.89
Rot. Bonds3

About 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 67057417) has the molecular formula C12H9Br2F3N4OS and a molecular weight of 474.10 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
PubChem CID67057417
Molecular FormulaC12H9Br2F3N4OS
Molecular Weight474.10 g/mol
Exact Mass471.88
IUPAC Name1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ncc(Br)c(-c2nc(C(F)(F)F)cs2)c1Br
InChIInChI=1S/C12H9Br2F3N4OS/c1-2-18-11(22)21-9-8(14)7(5(13)3-19-9)10-20-6(4-23-10)12(15,16)17/h3-4H,2H2,1H3,(H2,18,19,21,22)
InChIKeyBSSCCDPHGURWQH-UHFFFAOYSA-N
XLogP4.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.10
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-[3-sulfamoyl-5-(5-sulfamoyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 67289339
methyl 2-(ethylcarbamoylamino)-5-(2-methoxy-5-methoxycarbonyl-3-pyridinyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057294
methyl 2-(ethylcarbamoylamino)-5-[5-methoxycarbonyl-2-(oxan-4-ylmethoxy)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057653
4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 67057335
4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxamide
CID 143854971
methyl 5-(5-methoxycarbonyl-3-pyridinyl)-2-(propylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057202
5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-fluorobenzoic acid
CID 59415756
diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate
CID 67057176
methyl 5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-2-methoxypyridine-3-carboxylate
CID 67288603
1-[5-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
CID 67057605
N-[2-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxoethyl]-2-hydroxypropanamide
CID 161409810
1-ethyl-3-[5-[5-[5-(1-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 67290564

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (CID 67057417) is 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ncc(Br)c(-c2nc(C(F)(F)F)cs2)c1Br.
What is the InChIKey of 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The InChIKey is BSSCCDPHGURWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2F3N4OS/c1-2-18-11(22)21-9-8(14)7(5(13)3-19-9)10-20-6(4-23-10)12(15,16)17/h3-4H,2H2,1H3,(H2,18,19,21,22).
What are the key properties of 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 474.10 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 67057417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).