1-ethyl-3-(2-ethynyl-4-methylphenyl)urea

C12H14N2O — CID 125480487

IUPAC1-ethyl-3-(2-ethynyl-4-methylphenyl)urea
SMILESC#Cc1cc(C)ccc1NC(=O)NCC
InChIInChI=1S/C12H14N2O/c1-4-10-8-9(3)6-7-11(10)14-12(15)13-5-2/h1,6-8H,5H2,2-3H3,(H2,13,14,15)
InChIKeyCWEZPKYPUGECIN-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.12
Rot. Bonds2

About 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea

1-ethyl-3-(2-ethynyl-4-methylphenyl)urea (PubChem CID 125480487) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea.

Molecular Properties

Compound Name1-ethyl-3-(2-ethynyl-4-methylphenyl)urea
PubChem CID125480487
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-ethyl-3-(2-ethynyl-4-methylphenyl)urea
SMILESC#Cc1cc(C)ccc1NC(=O)NCC
InChIInChI=1S/C12H14N2O/c1-4-10-8-9(3)6-7-11(10)14-12(15)13-5-2/h1,6-8H,5H2,2-3H3,(H2,13,14,15)
InChIKeyCWEZPKYPUGECIN-UHFFFAOYSA-N
XLogP2.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.12
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-ethyl-3-(2-ethynyl-4-methylphenyl)urea?
The IUPAC name of 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea (CID 125480487) is 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea.
What is the SMILES notation for 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea?
The canonical SMILES for 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea is C#Cc1cc(C)ccc1NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea?
The InChIKey is CWEZPKYPUGECIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-4-10-8-9(3)6-7-11(10)14-12(15)13-5-2/h1,6-8H,5H2,2-3H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea?
1-ethyl-3-(2-ethynyl-4-methylphenyl)urea has a molecular weight of 202.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethynyl-4-methylphenyl)urea is sourced from PubChem (CID 125480487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).