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

C13H13N3O — CID 103578284

IUPAC1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
SMILESC#CC(CC)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H13N3O/c1-3-11(4-2)15-13(17)16-12-7-5-6-10(8-12)9-14/h1,5-8,11H,4H2,2H3,(H2,15,16,17)
InChIKeyMEHKKOGVCYHMCD-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.09
Rot. Bonds3

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

1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea (PubChem CID 103578284) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
PubChem CID103578284
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
SMILESC#CC(CC)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H13N3O/c1-3-11(4-2)15-13(17)16-12-7-5-6-10(8-12)9-14/h1,5-8,11H,4H2,2H3,(H2,15,16,17)
InChIKeyMEHKKOGVCYHMCD-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

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1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
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1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991
1-hex-1-yn-3-yl-3-(3-methylphenyl)urea
CID 103520645
N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108958336
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
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CID 94817434

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea?
The IUPAC name of 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea (CID 103578284) is 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea?
The canonical SMILES for 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea is C#CC(CC)NC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea?
The InChIKey is MEHKKOGVCYHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-3-11(4-2)15-13(17)16-12-7-5-6-10(8-12)9-14/h1,5-8,11H,4H2,2H3,(H2,15,16,17).
What are the key properties of 1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea?
1-(3-cyanophenyl)-3-pent-1-yn-3-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-(3-cyanophenyl)-3-pent-1-yn-3-ylurea is sourced from PubChem (CID 103578284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).