1-butyl-3-prop-2-ynylurea

C8H14N2O — CID 14344956

IUPAC1-butyl-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCCC
InChIInChI=1S/C8H14N2O/c1-3-5-7-10-8(11)9-6-4-2/h2H,3,5-7H2,1H3,(H2,9,10,11)
InChIKeyYOMXZTXWEGCUAA-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.72
Rot. Bonds4

About 1-butyl-3-prop-2-ynylurea

1-butyl-3-prop-2-ynylurea (PubChem CID 14344956) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-butyl-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-butyl-3-prop-2-ynylurea
PubChem CID14344956
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-butyl-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCCC
InChIInChI=1S/C8H14N2O/c1-3-5-7-10-8(11)9-6-4-2/h2H,3,5-7H2,1H3,(H2,9,10,11)
InChIKeyYOMXZTXWEGCUAA-UHFFFAOYSA-N
XLogP0.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-prop-2-ynylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
1-butyl-3-pent-4-ynylurea
CID 103708294
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
CID 129322553
1-butyl-3-octylurea
CID 17269600
1-(cyanomethyl)-3-pentylurea
CID 108864748
1-[(2R)-2-ethylhexyl]-3-prop-2-ynylurea
CID 97027505
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-propyl-3-tridecylurea
CID 10934987
1-butyl-3-cyanourea
CID 115571493
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-prop-2-ynylurea?
The IUPAC name of 1-butyl-3-prop-2-ynylurea (CID 14344956) is 1-butyl-3-prop-2-ynylurea.
What is the SMILES notation for 1-butyl-3-prop-2-ynylurea?
The canonical SMILES for 1-butyl-3-prop-2-ynylurea is C#CCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-prop-2-ynylurea?
The InChIKey is YOMXZTXWEGCUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-5-7-10-8(11)9-6-4-2/h2H,3,5-7H2,1H3,(H2,9,10,11).
What are the key properties of 1-butyl-3-prop-2-ynylurea?
1-butyl-3-prop-2-ynylurea has a molecular weight of 154.21 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-prop-2-ynylurea is sourced from PubChem (CID 14344956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).