1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea

C4H7Br3N2O2 — CID 95560533

IUPAC1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
SMILESCNC(=O)N[C@@H](O)C(Br)(Br)Br
InChIInChI=1S/C4H7Br3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)/t2-/m0/s1
InChIKeyWCJMXQUWBWUWKX-REOHCLBHSA-N
MW354.82 g/mol
LogP1.07
Rot. Bonds1

About 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea

1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea (PubChem CID 95560533) has the molecular formula C4H7Br3N2O2 and a molecular weight of 354.82 g/mol. Its IUPAC name is 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
PubChem CID95560533
Molecular FormulaC4H7Br3N2O2
Molecular Weight354.82 g/mol
Exact Mass351.81
IUPAC Name1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
SMILESCNC(=O)N[C@@H](O)C(Br)(Br)Br
InChIInChI=1S/C4H7Br3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)/t2-/m0/s1
InChIKeyWCJMXQUWBWUWKX-REOHCLBHSA-N
XLogP1.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.07
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 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
The IUPAC name of 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea (CID 95560533) is 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea.
What is the SMILES notation for 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
The canonical SMILES for 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea is CNC(=O)N[C@@H](O)C(Br)(Br)Br.
What is the InChIKey of 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
The InChIKey is WCJMXQUWBWUWKX-REOHCLBHSA-N. The full InChI is InChI=1S/C4H7Br3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)/t2-/m0/s1.
What are the key properties of 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea?
1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea has a molecular weight of 354.82 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea is sourced from PubChem (CID 95560533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).