1-but-3-yn-2-yl-3-phenylurea

C11H12N2O — CID 114419037

IUPAC1-but-3-yn-2-yl-3-phenylurea
SMILESC#CC(C)NC(=O)Nc1ccccc1
InChIInChI=1S/C11H12N2O/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h1,4-9H,2H3,(H2,12,13,14)
InChIKeyNILXKNYFYDRTSS-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.83
Rot. Bonds2

About 1-but-3-yn-2-yl-3-phenylurea

1-but-3-yn-2-yl-3-phenylurea (PubChem CID 114419037) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-phenylurea.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-phenylurea
PubChem CID114419037
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name1-but-3-yn-2-yl-3-phenylurea
SMILESC#CC(C)NC(=O)Nc1ccccc1
InChIInChI=1S/C11H12N2O/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h1,4-9H,2H3,(H2,12,13,14)
InChIKeyNILXKNYFYDRTSS-UHFFFAOYSA-N
XLogP1.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pent-4-yn-2-yl-3-phenylurea
CID 115661055
3-(but-3-yn-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 114418307
1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
1-(1-aminopropan-2-yl)-3-phenylurea
CID 23364218
1-[(1S)-2-methyl-1-phenylpropyl]-3-phenylurea
CID 27734199
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
1-phenyl-3-(2,2,2-trifluoro-1-hydroxyethyl)urea
CID 15438831
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
(3S)-3-(phenylcarbamoylamino)butanamide
CID 95777024
(2R)-2-amino-N-but-3-yn-2-yl-2-phenylacetamide
CID 104921668
1-[1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-phenylurea
CID 60603723

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-phenylurea?
The IUPAC name of 1-but-3-yn-2-yl-3-phenylurea (CID 114419037) is 1-but-3-yn-2-yl-3-phenylurea.
What is the SMILES notation for 1-but-3-yn-2-yl-3-phenylurea?
The canonical SMILES for 1-but-3-yn-2-yl-3-phenylurea is C#CC(C)NC(=O)Nc1ccccc1.
What is the InChIKey of 1-but-3-yn-2-yl-3-phenylurea?
The InChIKey is NILXKNYFYDRTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h1,4-9H,2H3,(H2,12,13,14).
What are the key properties of 1-but-3-yn-2-yl-3-phenylurea?
1-but-3-yn-2-yl-3-phenylurea has a molecular weight of 188.23 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3-phenylurea is sourced from PubChem (CID 114419037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).