1-butyl-1-prop-2-ynylurea

C8H14N2O — CID 54279536

IUPAC1-butyl-1-prop-2-ynylurea
SMILESC#CCN(CCCC)C(N)=O
InChIInChI=1S/C8H14N2O/c1-3-5-7-10(6-4-2)8(9)11/h2H,3,5-7H2,1H3,(H2,9,11)
InChIKeyRPVBLZNNFVRVJM-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.80
Rot. Bonds4

About 1-butyl-1-prop-2-ynylurea

1-butyl-1-prop-2-ynylurea (PubChem CID 54279536) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-butyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name1-butyl-1-prop-2-ynylurea
PubChem CID54279536
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-butyl-1-prop-2-ynylurea
SMILESC#CCN(CCCC)C(N)=O
InChIInChI=1S/C8H14N2O/c1-3-5-7-10(6-4-2)8(9)11/h2H,3,5-7H2,1H3,(H2,9,11)
InChIKeyRPVBLZNNFVRVJM-UHFFFAOYSA-N
XLogP0.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 168918855
1-butyl-1-(3-hydroxypropyl)urea
CID 87441686
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
1-(4-aminobutyl)-1-octadecylurea
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4-ethoxy-N-propyl-N-prop-2-ynylbutanamide
CID 78970496
calcium;N,N-dibutylcarbamothioate;carbamothioate
CID 118002498
N-butyl-N-ethyl-2-(prop-2-ynylamino)acetamide
CID 112722315
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
2,2-dichloro-N-propyl-N-prop-2-ynylacetamide
CID 13324355
N-propyl-N-prop-2-ynyl-2-sulfanylpropanamide
CID 107033460
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
1-hexyl-1-(3-methylbutyl)urea
CID 173062711

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-prop-2-ynylurea?
The IUPAC name of 1-butyl-1-prop-2-ynylurea (CID 54279536) is 1-butyl-1-prop-2-ynylurea.
What is the SMILES notation for 1-butyl-1-prop-2-ynylurea?
The canonical SMILES for 1-butyl-1-prop-2-ynylurea is C#CCN(CCCC)C(N)=O.
What is the InChIKey of 1-butyl-1-prop-2-ynylurea?
The InChIKey is RPVBLZNNFVRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-5-7-10(6-4-2)8(9)11/h2H,3,5-7H2,1H3,(H2,9,11).
What are the key properties of 1-butyl-1-prop-2-ynylurea?
1-butyl-1-prop-2-ynylurea has a molecular weight of 154.21 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-prop-2-ynylurea is sourced from PubChem (CID 54279536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).