1-butan-2-yl-3-methylideneurea

C6H12N2O — CID 87490518

IUPAC1-butan-2-yl-3-methylideneurea
SMILESC=NC(=O)NC(C)CC
InChIInChI=1S/C6H12N2O/c1-4-5(2)8-6(9)7-3/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyNKKFNGZXIIEEIK-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.20
Rot. Bonds2

About 1-butan-2-yl-3-methylideneurea

1-butan-2-yl-3-methylideneurea (PubChem CID 87490518) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylideneurea.

Molecular Properties

Compound Name1-butan-2-yl-3-methylideneurea
PubChem CID87490518
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name1-butan-2-yl-3-methylideneurea
SMILESC=NC(=O)NC(C)CC
InChIInChI=1S/C6H12N2O/c1-4-5(2)8-6(9)7-3/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyNKKFNGZXIIEEIK-UHFFFAOYSA-N
XLogP1.20
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylideneurea?
The IUPAC name of 1-butan-2-yl-3-methylideneurea (CID 87490518) is 1-butan-2-yl-3-methylideneurea.
What is the SMILES notation for 1-butan-2-yl-3-methylideneurea?
The canonical SMILES for 1-butan-2-yl-3-methylideneurea is C=NC(=O)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-methylideneurea?
The InChIKey is NKKFNGZXIIEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-4-5(2)8-6(9)7-3/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 1-butan-2-yl-3-methylideneurea?
1-butan-2-yl-3-methylideneurea has a molecular weight of 128.17 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylideneurea is sourced from PubChem (CID 87490518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).