1-pent-4-yn-2-yl-3-phenylurea

C12H14N2O — CID 115661055

IUPAC1-pent-4-yn-2-yl-3-phenylurea
SMILESC#CCC(C)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H14N2O/c1-3-7-10(2)13-12(15)14-11-8-5-4-6-9-11/h1,4-6,8-10H,7H2,2H3,(H2,13,14,15)
InChIKeyWZFMFFWWZUBUIN-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.22
Rot. Bonds3

About 1-pent-4-yn-2-yl-3-phenylurea

1-pent-4-yn-2-yl-3-phenylurea (PubChem CID 115661055) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-pent-4-yn-2-yl-3-phenylurea.

Molecular Properties

Compound Name1-pent-4-yn-2-yl-3-phenylurea
PubChem CID115661055
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-pent-4-yn-2-yl-3-phenylurea
SMILESC#CCC(C)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H14N2O/c1-3-7-10(2)13-12(15)14-11-8-5-4-6-9-11/h1,4-6,8-10H,7H2,2H3,(H2,13,14,15)
InChIKeyWZFMFFWWZUBUIN-UHFFFAOYSA-N
XLogP2.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.22
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-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
1-(1-aminopropan-2-yl)-3-phenylurea
CID 23364218
1-but-3-yn-2-yl-3-phenylurea
CID 114419037
1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
CID 115662879
(3S)-3-(phenylcarbamoylamino)butanamide
CID 95777024
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
2-methyl-N-[4-[[(2S)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945465
2-methyl-N-[4-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945466
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
2-chloro-N-phenylpent-4-ynamide
CID 154290930
2-(2-hydroxyphenyl)-N-pent-4-yn-2-ylacetamide
CID 115665144

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-yn-2-yl-3-phenylurea?
The IUPAC name of 1-pent-4-yn-2-yl-3-phenylurea (CID 115661055) is 1-pent-4-yn-2-yl-3-phenylurea.
What is the SMILES notation for 1-pent-4-yn-2-yl-3-phenylurea?
The canonical SMILES for 1-pent-4-yn-2-yl-3-phenylurea is C#CCC(C)NC(=O)Nc1ccccc1.
What is the InChIKey of 1-pent-4-yn-2-yl-3-phenylurea?
The InChIKey is WZFMFFWWZUBUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-7-10(2)13-12(15)14-11-8-5-4-6-9-11/h1,4-6,8-10H,7H2,2H3,(H2,13,14,15).
What are the key properties of 1-pent-4-yn-2-yl-3-phenylurea?
1-pent-4-yn-2-yl-3-phenylurea has a molecular weight of 202.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-yn-2-yl-3-phenylurea is sourced from PubChem (CID 115661055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).