1-methyl-3-propan-2-ylurea

C5H12N2O — CID 12829086

IUPAC1-methyl-3-propan-2-ylurea
SMILESCNC(=O)NC(C)C
InChIInChI=1S/C5H12N2O/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H2,6,7,8)
InChIKeyYLFYUSNPIHLTBP-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.32
Rot. Bonds1

About 1-methyl-3-propan-2-ylurea

1-methyl-3-propan-2-ylurea (PubChem CID 12829086) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylurea
PubChem CID12829086
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name1-methyl-3-propan-2-ylurea
SMILESCNC(=O)NC(C)C
InChIInChI=1S/C5H12N2O/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H2,6,7,8)
InChIKeyYLFYUSNPIHLTBP-UHFFFAOYSA-N
XLogP0.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-methyl-3-propan-2-ylurea (CID 12829086) is 1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-methyl-3-propan-2-ylurea is CNC(=O)NC(C)C.
What is the InChIKey of 1-methyl-3-propan-2-ylurea?
The InChIKey is YLFYUSNPIHLTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H2,6,7,8).
What are the key properties of 1-methyl-3-propan-2-ylurea?
1-methyl-3-propan-2-ylurea has a molecular weight of 116.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 12829086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).