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

C16H13BrClN3OS — CID 1269016

IUPAC3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ccccc1Br)N(C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClN3OS/c17-13-3-1-2-4-14(13)20-15(22)21(16-19-9-10-23-16)12-7-5-11(18)6-8-12/h1-8H,9-10H2,(H,20,22)
InChIKeyLEMNUXXRFDWRLP-UHFFFAOYSA-N
MW410.72 g/mol
LogP5.24
Rot. Bonds2

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

3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea (PubChem CID 1269016) has the molecular formula C16H13BrClN3OS and a molecular weight of 410.72 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea
PubChem CID1269016
Molecular FormulaC16H13BrClN3OS
Molecular Weight410.72 g/mol
Exact Mass408.97
IUPAC Name3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea
SMILESO=C(Nc1ccccc1Br)N(C1=NCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClN3OS/c17-13-3-1-2-4-14(13)20-15(22)21(16-19-9-10-23-16)12-7-5-11(18)6-8-12/h1-8H,9-10H2,(H,20,22)
InChIKeyLEMNUXXRFDWRLP-UHFFFAOYSA-N
XLogP5.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The IUPAC name of 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea (CID 1269016) is 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea is O=C(Nc1ccccc1Br)N(C1=NCCS1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea?
The InChIKey is LEMNUXXRFDWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3OS/c17-13-3-1-2-4-14(13)20-15(22)21(16-19-9-10-23-16)12-7-5-11(18)6-8-12/h1-8H,9-10H2,(H,20,22).
What are the key properties of 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea?
3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea has a molecular weight of 410.72 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(4-chlorophenyl)-1-(4,5-dihydro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 1269016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).