[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea

C3H5Br3N2O2 — CID 92533116

IUPAC[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
SMILESNC(=O)N[C@@H](O)C(Br)(Br)Br
InChIInChI=1S/C3H5Br3N2O2/c4-3(5,6)1(9)8-2(7)10/h1,9H,(H3,7,8,10)/t1-/m0/s1
InChIKeyGCMCFDQJEVZZRF-SFOWXEAESA-N
MW340.80 g/mol
LogP0.81
Rot. Bonds1

About [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea

[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea (PubChem CID 92533116) has the molecular formula C3H5Br3N2O2 and a molecular weight of 340.80 g/mol. Its IUPAC name is [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea.

Molecular Properties

Compound Name[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
PubChem CID92533116
Molecular FormulaC3H5Br3N2O2
Molecular Weight340.80 g/mol
Exact Mass337.79
IUPAC Name[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
SMILESNC(=O)N[C@@H](O)C(Br)(Br)Br
InChIInChI=1S/C3H5Br3N2O2/c4-3(5,6)1(9)8-2(7)10/h1,9H,(H3,7,8,10)/t1-/m0/s1
InChIKeyGCMCFDQJEVZZRF-SFOWXEAESA-N
XLogP0.81
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
The IUPAC name of [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea (CID 92533116) is [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea.
What is the SMILES notation for [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
The canonical SMILES for [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea is NC(=O)N[C@@H](O)C(Br)(Br)Br.
What is the InChIKey of [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
The InChIKey is GCMCFDQJEVZZRF-SFOWXEAESA-N. The full InChI is InChI=1S/C3H5Br3N2O2/c4-3(5,6)1(9)8-2(7)10/h1,9H,(H3,7,8,10)/t1-/m0/s1.
What are the key properties of [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea has a molecular weight of 340.80 g/mol, XLogP of 0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-tribromo-1-hydroxyethyl]urea is sourced from PubChem (CID 92533116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).