1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea

C5H10Cl2N2O — CID 169436775

IUPAC1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea
SMILES[2H]C([2H])(Cl)C([2H])([2H])NC(=O)NC([2H])([2H])C([2H])([2H])Cl
InChIInChI=1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)/i1D2,2D2,3D2,4D2
InChIKeyVBWBRZHAGLZNST-SVYQBANQSA-N
MW193.10 g/mol
LogP0.76
Rot. Bonds4

About 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea

1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea (PubChem CID 169436775) has the molecular formula C5H10Cl2N2O and a molecular weight of 193.10 g/mol. Its IUPAC name is 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea.

Molecular Properties

Compound Name1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea
PubChem CID169436775
Molecular FormulaC5H10Cl2N2O
Molecular Weight193.10 g/mol
Exact Mass192.07
IUPAC Name1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea
SMILES[2H]C([2H])(Cl)C([2H])([2H])NC(=O)NC([2H])([2H])C([2H])([2H])Cl
InChIInChI=1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)/i1D2,2D2,3D2,4D2
InChIKeyVBWBRZHAGLZNST-SVYQBANQSA-N
XLogP0.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.10
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)-1-nitrosourea
CID 162642673
3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride
CID 126655605
6-chloro-3,3,4,4,5,5,6,6-octadeuteriohexan-2-one
CID 58172383
1,3-bis(hydroxymethyl)urea;hydrate
CID 139703272
1,3-diethylurea;ethane
CID 142885504
1-(2-chloroethyl)-3-(2-methylpropyl)urea
CID 13254213
1-tert-butyl-3-(3-chloropropyl)urea
CID 108896882
3-[2-[(2-chloro-1,1,2,2-tetradeuterioethyl)amino]ethylamino]propyl ethyl hydrogen phosphate
CID 171382290
1,3-bis(3-amino-3-methylbutyl)urea
CID 57132774
carbonic acid;dichloromethane
CID 87514103
(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid
CID 134870395
N-propyl-2-(propylcarbamoylamino)acetamide
CID 115571904

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea?
The IUPAC name of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea (CID 169436775) is 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea.
What is the SMILES notation for 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea?
The canonical SMILES for 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea is [2H]C([2H])(Cl)C([2H])([2H])NC(=O)NC([2H])([2H])C([2H])([2H])Cl.
What is the InChIKey of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea?
The InChIKey is VBWBRZHAGLZNST-SVYQBANQSA-N. The full InChI is InChI=1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)/i1D2,2D2,3D2,4D2.
What are the key properties of 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea?
1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea has a molecular weight of 193.10 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloro-1,1,2,2-tetradeuterioethyl)urea is sourced from PubChem (CID 169436775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).