1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea

C22H26ClN3OS — CID 4048789

IUPAC1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESCCCCc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NC(CC)CS2)cc1
InChIInChI=1S/C22H26ClN3OS/c1-3-5-6-16-7-13-20(14-8-16)26(22-25-18(4-2)15-28-22)21(27)24-19-11-9-17(23)10-12-19/h7-14,18H,3-6,15H2,1-2H3,(H,24,27)
InChIKeyLGULBFYVPFXVGE-UHFFFAOYSA-N
MW415.99 g/mol
LogP6.60
Rot. Bonds6

About 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea

1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea (PubChem CID 4048789) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea
PubChem CID4048789
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC Name1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESCCCCc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NC(CC)CS2)cc1
InChIInChI=1S/C22H26ClN3OS/c1-3-5-6-16-7-13-20(14-8-16)26(22-25-18(4-2)15-28-22)21(27)24-19-11-9-17(23)10-12-19/h7-14,18H,3-6,15H2,1-2H3,(H,24,27)
InChIKeyLGULBFYVPFXVGE-UHFFFAOYSA-N
XLogP6.60
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea (CID 4048789) is 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea is CCCCc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NC(CC)CS2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
The InChIKey is LGULBFYVPFXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS/c1-3-5-6-16-7-13-20(14-8-16)26(22-25-18(4-2)15-28-22)21(27)24-19-11-9-17(23)10-12-19/h7-14,18H,3-6,15H2,1-2H3,(H,24,27).
What are the key properties of 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea?
1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea has a molecular weight of 415.99 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-chlorophenyl)-1-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 4048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).