1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea

C5H8Cl4N2O — CID 12906099

IUPAC1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea
SMILESCNC(=O)N(C)C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl4N2O/c1-10-4(12)11(2)3(6)5(7,8)9/h3H,1-2H3,(H,10,12)
InChIKeyYSNOGZAEHQMUNY-UHFFFAOYSA-N
MW253.94 g/mol
LogP2.19
Rot. Bonds1

About 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea

1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea (PubChem CID 12906099) has the molecular formula C5H8Cl4N2O and a molecular weight of 253.94 g/mol. Its IUPAC name is 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea
PubChem CID12906099
Molecular FormulaC5H8Cl4N2O
Molecular Weight253.94 g/mol
Exact Mass251.94
IUPAC Name1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea
SMILESCNC(=O)N(C)C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl4N2O/c1-10-4(12)11(2)3(6)5(7,8)9/h3H,1-2H3,(H,10,12)
InChIKeyYSNOGZAEHQMUNY-UHFFFAOYSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.94
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea?
The IUPAC name of 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea (CID 12906099) is 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea?
The canonical SMILES for 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea is CNC(=O)N(C)C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea?
The InChIKey is YSNOGZAEHQMUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl4N2O/c1-10-4(12)11(2)3(6)5(7,8)9/h3H,1-2H3,(H,10,12).
What are the key properties of 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea?
1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea has a molecular weight of 253.94 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea is sourced from PubChem (CID 12906099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).