1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea

C17H20N2O — CID 139024055

IUPAC1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)N(c1ccccc1)C([2H])([2H])C([2H])([2H])[2H])c1ccccc1
InChIInChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKeyPZIMIYVOZBTARW-MWUKXHIBSA-N
MW278.42 g/mol
LogP4.16
Rot. Bonds6

About 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea

1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea (PubChem CID 139024055) has the molecular formula C17H20N2O and a molecular weight of 278.42 g/mol. Its IUPAC name is 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea.

Molecular Properties

Compound Name1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea
PubChem CID139024055
Molecular FormulaC17H20N2O
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC Name1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)N(c1ccccc1)C([2H])([2H])C([2H])([2H])[2H])c1ccccc1
InChIInChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/i1D3,2D3,3D2,4D2
InChIKeyPZIMIYVOZBTARW-MWUKXHIBSA-N
XLogP4.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea?
The IUPAC name of 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea (CID 139024055) is 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea.
What is the SMILES notation for 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea?
The canonical SMILES for 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea is [2H]C([2H])([2H])C([2H])([2H])N(C(=O)N(c1ccccc1)C([2H])([2H])C([2H])([2H])[2H])c1ccccc1.
What is the InChIKey of 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea?
The InChIKey is PZIMIYVOZBTARW-MWUKXHIBSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3/i1D3,2D3,3D2,4D2.
What are the key properties of 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea?
1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea has a molecular weight of 278.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1,2,2,2-pentadeuterioethyl)-1,3-diphenylurea is sourced from PubChem (CID 139024055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).