1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea

C13H13N3O — CID 115662961

IUPAC1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
SMILESC#CCC(C)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-3-4-10(2)15-13(17)16-12-7-5-11(9-14)6-8-12/h1,5-8,10H,4H2,2H3,(H2,15,16,17)
InChIKeyFRUHSFHDTKFMTJ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.09
Rot. Bonds3

About 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea

1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea (PubChem CID 115662961) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
PubChem CID115662961
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
SMILESC#CCC(C)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C13H13N3O/c1-3-4-10(2)15-13(17)16-12-7-5-11(9-14)6-8-12/h1,5-8,10H,4H2,2H3,(H2,15,16,17)
InChIKeyFRUHSFHDTKFMTJ-UHFFFAOYSA-N
XLogP2.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662959
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-pent-4-yn-2-yl-3-phenylurea
CID 115661055
2-(4-cyanophenyl)-N-pent-4-yn-2-ylacetamide
CID 113245290
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
2-(4-cyanophenoxy)-N-pent-4-yn-2-ylacetamide
CID 115661987
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea?
The IUPAC name of 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea (CID 115662961) is 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea?
The canonical SMILES for 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea is C#CCC(C)NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea?
The InChIKey is FRUHSFHDTKFMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-4-10(2)15-13(17)16-12-7-5-11(9-14)6-8-12/h1,5-8,10H,4H2,2H3,(H2,15,16,17).
What are the key properties of 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea?
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea has a molecular weight of 227.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea is sourced from PubChem (CID 115662961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).