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

C14H15N3O — CID 115662974

IUPAC1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
SMILESC#CCC(CC)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H15N3O/c1-3-6-12(4-2)16-14(18)17-13-8-5-7-11(9-13)10-15/h1,5,7-9,12H,4,6H2,2H3,(H2,16,17,18)
InChIKeyVOMSTYKWAKTCAD-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.48
Rot. Bonds4

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

1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea (PubChem CID 115662974) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
PubChem CID115662974
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea
SMILESC#CCC(CC)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H15N3O/c1-3-6-12(4-2)16-14(18)17-13-8-5-7-11(9-13)10-15/h1,5,7-9,12H,4,6H2,2H3,(H2,16,17,18)
InChIKeyVOMSTYKWAKTCAD-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-pent-1-yn-3-ylurea
CID 103578284
1-(4-cyanophenyl)-3-hex-5-yn-3-ylurea
CID 115662959
1-hex-5-yn-3-yl-3-(3-methylphenyl)urea
CID 115662873
3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477980
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108958336
1-(3-cyanophenyl)-3-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 94817434
N-tert-butyl-2-[(3-cyanophenyl)carbamoylamino]propanamide
CID 47075829

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea?
The IUPAC name of 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea (CID 115662974) is 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea?
The canonical SMILES for 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea is C#CCC(CC)NC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea?
The InChIKey is VOMSTYKWAKTCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-3-6-12(4-2)16-14(18)17-13-8-5-7-11(9-13)10-15/h1,5,7-9,12H,4,6H2,2H3,(H2,16,17,18).
What are the key properties of 1-(3-cyanophenyl)-3-hex-5-yn-3-ylurea?
1-(3-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-(3-cyanophenyl)-3-hex-5-yn-3-ylurea is sourced from PubChem (CID 115662974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).