(2-buta-1,3-diynyl-4-tert-butylphenyl)urea

C15H16N2O — CID 162406403

IUPAC(2-buta-1,3-diynyl-4-tert-butylphenyl)urea
SMILESC#CC#Cc1cc(C(C)(C)C)ccc1NC(N)=O
InChIInChI=1S/C15H16N2O/c1-5-6-7-11-10-12(15(2,3)4)8-9-13(11)17-14(16)18/h1,8-10H,2-4H3,(H3,16,17,18)
InChIKeyIGCBYJZSYIAFNR-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.46
Rot. Bonds1

About (2-buta-1,3-diynyl-4-tert-butylphenyl)urea

(2-buta-1,3-diynyl-4-tert-butylphenyl)urea (PubChem CID 162406403) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is (2-buta-1,3-diynyl-4-tert-butylphenyl)urea.

Molecular Properties

Compound Name(2-buta-1,3-diynyl-4-tert-butylphenyl)urea
PubChem CID162406403
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name(2-buta-1,3-diynyl-4-tert-butylphenyl)urea
SMILESC#CC#Cc1cc(C(C)(C)C)ccc1NC(N)=O
InChIInChI=1S/C15H16N2O/c1-5-6-7-11-10-12(15(2,3)4)8-9-13(11)17-14(16)18/h1,8-10H,2-4H3,(H3,16,17,18)
InChIKeyIGCBYJZSYIAFNR-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.46
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 (2-buta-1,3-diynyl-4-tert-butylphenyl)urea?
The IUPAC name of (2-buta-1,3-diynyl-4-tert-butylphenyl)urea (CID 162406403) is (2-buta-1,3-diynyl-4-tert-butylphenyl)urea.
What is the SMILES notation for (2-buta-1,3-diynyl-4-tert-butylphenyl)urea?
The canonical SMILES for (2-buta-1,3-diynyl-4-tert-butylphenyl)urea is C#CC#Cc1cc(C(C)(C)C)ccc1NC(N)=O.
What is the InChIKey of (2-buta-1,3-diynyl-4-tert-butylphenyl)urea?
The InChIKey is IGCBYJZSYIAFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-5-6-7-11-10-12(15(2,3)4)8-9-13(11)17-14(16)18/h1,8-10H,2-4H3,(H3,16,17,18).
What are the key properties of (2-buta-1,3-diynyl-4-tert-butylphenyl)urea?
(2-buta-1,3-diynyl-4-tert-butylphenyl)urea has a molecular weight of 240.31 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-buta-1,3-diynyl-4-tert-butylphenyl)urea is sourced from PubChem (CID 162406403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).