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

C4H6Cl4N2O — CID 13349766

IUPAC1-methyl-3-(1,2,2,2-tetrachloroethyl)urea
SMILESCNC(=O)NC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl4N2O/c1-9-3(11)10-2(5)4(6,7)8/h2H,1H3,(H2,9,10,11)
InChIKeyJPGBSKQZUVXWEC-UHFFFAOYSA-N
MW239.92 g/mol
LogP1.85
Rot. Bonds1

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

1-methyl-3-(1,2,2,2-tetrachloroethyl)urea (PubChem CID 13349766) has the molecular formula C4H6Cl4N2O and a molecular weight of 239.92 g/mol. Its IUPAC name is 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(1,2,2,2-tetrachloroethyl)urea
PubChem CID13349766
Molecular FormulaC4H6Cl4N2O
Molecular Weight239.92 g/mol
Exact Mass237.92
IUPAC Name1-methyl-3-(1,2,2,2-tetrachloroethyl)urea
SMILESCNC(=O)NC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4H6Cl4N2O/c1-9-3(11)10-2(5)4(6,7)8/h2H,1H3,(H2,9,10,11)
InChIKeyJPGBSKQZUVXWEC-UHFFFAOYSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.92
LogP ≤ 51.85
H-Bond Donors ≤ 52
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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Related Compounds

N-(1,2,2,2-tetrachloroethyl)acetamide
CID 3773923
1-methyl-3-(2,2,2-trichloro-1-trimethylsilyloxyethyl)urea
CID 91709998
1,3-dimethylurea
CID 163366790
1,3-dimethylurea
CID 7293
1,3-dimethyl-1-(1,2,2,2-tetrachloroethyl)urea
CID 12906099
4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
1-methyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]urea
CID 95560533
1-methyl-3-(3-methylbutan-2-yl)urea
CID 115575176
1-(1-aminoethyl)-3-methylurea
CID 89495208
N-(1,2,2,2-tetrachloroethyl)-1H-indole-3-carboxamide
CID 169027247
methyl (2S)-2,3,3,3-tetrachloropropanoate
CID 5324933
1-(methylcarbamoylamino)ethyl-oxophosphanium
CID 173454596

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea?
The IUPAC name of 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea (CID 13349766) is 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea.
What is the SMILES notation for 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea?
The canonical SMILES for 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea is CNC(=O)NC(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea?
The InChIKey is JPGBSKQZUVXWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl4N2O/c1-9-3(11)10-2(5)4(6,7)8/h2H,1H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea?
1-methyl-3-(1,2,2,2-tetrachloroethyl)urea has a molecular weight of 239.92 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2,2,2-tetrachloroethyl)urea is sourced from PubChem (CID 13349766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).