1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea

C13H24N2O — CID 170991357

IUPAC1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea
SMILES[2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])NC(=O)NC1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D2,9D,10D2,11D,12D
InChIKeyADFXKUOMJKEIND-BIRYXQITSA-N
MW244.47 g/mol
LogP2.95
Rot. Bonds2

About 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea

1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea (PubChem CID 170991357) has the molecular formula C13H24N2O and a molecular weight of 244.47 g/mol. Its IUPAC name is 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea.

Molecular Properties

Compound Name1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea
PubChem CID170991357
Molecular FormulaC13H24N2O
Molecular Weight244.47 g/mol
Exact Mass244.31
IUPAC Name1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea
SMILES[2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])NC(=O)NC1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D2,9D,10D2,11D,12D
InChIKeyADFXKUOMJKEIND-BIRYXQITSA-N
XLogP2.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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1,3-bis[4-(methylideneamino)cyclohexyl]urea
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CID 115617670
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CID 17217147
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1,3-bis[4-(carbamoylamino)cyclohexyl]urea
CID 163452854
methyl 1,3-dioxolane-2-carboxylate
CID 11815392
1-pyrrolidin-3-yl-3-[(3R)-pyrrolidin-3-yl]urea
CID 66630468
1-cyclopentyl-3-(oxolan-3-yl)urea
CID 115758222
3-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)propanal
CID 162471567
methyl N-[4-[[4-(methoxycarbonylamino)cyclohexyl]carbamoylamino]cyclohexyl]carbamate
CID 144980876

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea?
The IUPAC name of 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea (CID 170991357) is 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea.
What is the SMILES notation for 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea?
The canonical SMILES for 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea is [2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])NC(=O)NC1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea?
The InChIKey is ADFXKUOMJKEIND-BIRYXQITSA-N. The full InChI is InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D2,9D,10D2,11D,12D.
What are the key properties of 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea?
1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea has a molecular weight of 244.47 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)urea is sourced from PubChem (CID 170991357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).