butan-2-ylurea

C5H12N2O — CID 12715

IUPACbutan-2-ylurea
SMILESCCC(C)NC(N)=O
InChIInChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyCBRSBDUOPJQVMP-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.45
Rot. Bonds2

About butan-2-ylurea

butan-2-ylurea (PubChem CID 12715) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is butan-2-ylurea.

Molecular Properties

Compound Namebutan-2-ylurea
PubChem CID12715
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Namebutan-2-ylurea
SMILESCCC(C)NC(N)=O
InChIInChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyCBRSBDUOPJQVMP-UHFFFAOYSA-N
XLogP0.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylurea?
The IUPAC name of butan-2-ylurea (CID 12715) is butan-2-ylurea.
What is the SMILES notation for butan-2-ylurea?
The canonical SMILES for butan-2-ylurea is CCC(C)NC(N)=O.
What is the InChIKey of butan-2-ylurea?
The InChIKey is CBRSBDUOPJQVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8).
What are the key properties of butan-2-ylurea?
butan-2-ylurea has a molecular weight of 116.16 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylurea is sourced from PubChem (CID 12715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).