1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea

C14H15N3O — CID 115662959

IUPAC1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
SMILESC#CCC(CC)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O/c1-3-5-12(4-2)16-14(18)17-13-8-6-11(10-15)7-9-13/h1,6-9,12H,4-5H2,2H3,(H2,16,17,18)
InChIKeyJRCYHQZAGWEOKS-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.48
Rot. Bonds4

About 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea

1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea (PubChem CID 115662959) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
PubChem CID115662959
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
SMILESC#CCC(CC)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O/c1-3-5-12(4-2)16-14(18)17-13-8-6-11(10-15)7-9-13/h1,6-9,12H,4-5H2,2H3,(H2,16,17,18)
InChIKeyJRCYHQZAGWEOKS-UHFFFAOYSA-N
XLogP2.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.48
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-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662974
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
CID 115662873
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
CID 99703621
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
N-(4-cyanophenyl)prop-2-ynamide
CID 131045774
1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea?
The IUPAC name of 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea (CID 115662959) is 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea?
The canonical SMILES for 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea is C#CCC(CC)NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea?
The InChIKey is JRCYHQZAGWEOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-3-5-12(4-2)16-14(18)17-13-8-6-11(10-15)7-9-13/h1,6-9,12H,4-5H2,2H3,(H2,16,17,18).
What are the key properties of 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea?
1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea has a molecular weight of 241.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea is sourced from PubChem (CID 115662959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).