1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea

C15H19BrN4O3S2 — CID 171407707

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-15(2,10-3-5-11(16)6-4-10)12-9-24-14(19-12)20-13(21)18-7-8-25(17,22)23/h3-6,9H,7-8H2,1-2H3,(H2,17,22,23)(H2,18,19,20,21)
InChIKeyXBCHTMDIELDCLQ-UHFFFAOYSA-N
MW447.38 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (PubChem CID 171407707) has the molecular formula C15H19BrN4O3S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
PubChem CID171407707
Molecular FormulaC15H19BrN4O3S2
Molecular Weight447.38 g/mol
Exact Mass446.01
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1
InChIInChI=1S/C15H19BrN4O3S2/c1-15(2,10-3-5-11(16)6-4-10)12-9-24-14(19-12)20-13(21)18-7-8-25(17,22)23/h3-6,9H,7-8H2,1-2H3,(H2,17,22,23)(H2,18,19,20,21)
InChIKeyXBCHTMDIELDCLQ-UHFFFAOYSA-N
XLogP2.64
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (CID 171407707) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The InChIKey is XBCHTMDIELDCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3S2/c1-15(2,10-3-5-11(16)6-4-10)12-9-24-14(19-12)20-13(21)18-7-8-25(17,22)23/h3-6,9H,7-8H2,1-2H3,(H2,17,22,23)(H2,18,19,20,21).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea has a molecular weight of 447.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is sourced from PubChem (CID 171407707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).