1,1-di(butan-2-yl)urea

C9H20N2O — CID 12836295

IUPAC1,1-di(butan-2-yl)urea
SMILESCCC(C)N(C(N)=O)C(C)CC
InChIInChI=1S/C9H20N2O/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,12)
InChIKeyFTPSXMKMTGZCJB-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.96
Rot. Bonds4

About 1,1-di(butan-2-yl)urea

1,1-di(butan-2-yl)urea (PubChem CID 12836295) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)urea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)urea
PubChem CID12836295
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1,1-di(butan-2-yl)urea
SMILESCCC(C)N(C(N)=O)C(C)CC
InChIInChI=1S/C9H20N2O/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,12)
InChIKeyFTPSXMKMTGZCJB-UHFFFAOYSA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)urea?
The IUPAC name of 1,1-di(butan-2-yl)urea (CID 12836295) is 1,1-di(butan-2-yl)urea.
What is the SMILES notation for 1,1-di(butan-2-yl)urea?
The canonical SMILES for 1,1-di(butan-2-yl)urea is CCC(C)N(C(N)=O)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)urea?
The InChIKey is FTPSXMKMTGZCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-5-7(3)11(9(10)12)8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,12).
What are the key properties of 1,1-di(butan-2-yl)urea?
1,1-di(butan-2-yl)urea has a molecular weight of 172.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)urea is sourced from PubChem (CID 12836295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).