1-but-2-ynyl-3-propan-2-ylurea

C8H14N2O — CID 115865637

IUPAC1-but-2-ynyl-3-propan-2-ylurea
SMILESCC#CCNC(=O)NC(C)C
InChIInChI=1S/C8H14N2O/c1-4-5-6-9-8(11)10-7(2)3/h7H,6H2,1-3H3,(H2,9,10,11)
InChIKeyUBYNYBBKORYFPB-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.72
Rot. Bonds2

About 1-but-2-ynyl-3-propan-2-ylurea

1-but-2-ynyl-3-propan-2-ylurea (PubChem CID 115865637) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-but-2-ynyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-but-2-ynyl-3-propan-2-ylurea
PubChem CID115865637
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-but-2-ynyl-3-propan-2-ylurea
SMILESCC#CCNC(=O)NC(C)C
InChIInChI=1S/C8H14N2O/c1-4-5-6-9-8(11)10-7(2)3/h7H,6H2,1-3H3,(H2,9,10,11)
InChIKeyUBYNYBBKORYFPB-UHFFFAOYSA-N
XLogP0.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-propan-2-ylurea?
The IUPAC name of 1-but-2-ynyl-3-propan-2-ylurea (CID 115865637) is 1-but-2-ynyl-3-propan-2-ylurea.
What is the SMILES notation for 1-but-2-ynyl-3-propan-2-ylurea?
The canonical SMILES for 1-but-2-ynyl-3-propan-2-ylurea is CC#CCNC(=O)NC(C)C.
What is the InChIKey of 1-but-2-ynyl-3-propan-2-ylurea?
The InChIKey is UBYNYBBKORYFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-4-5-6-9-8(11)10-7(2)3/h7H,6H2,1-3H3,(H2,9,10,11).
What are the key properties of 1-but-2-ynyl-3-propan-2-ylurea?
1-but-2-ynyl-3-propan-2-ylurea has a molecular weight of 154.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-propan-2-ylurea is sourced from PubChem (CID 115865637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).