1,3-bis(but-3-ynyl)urea

C9H12N2O — CID 21388713

IUPAC1,3-bis(but-3-ynyl)urea
SMILESC#CCCNC(=O)NCCC#C
InChIInChI=1S/C9H12N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h1-2H,5-8H2,(H2,10,11,12)
InChIKeyZKJJCUQWHVWOOG-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.33
Rot. Bonds4

About 1,3-bis(but-3-ynyl)urea

1,3-bis(but-3-ynyl)urea (PubChem CID 21388713) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1,3-bis(but-3-ynyl)urea.

Molecular Properties

Compound Name1,3-bis(but-3-ynyl)urea
PubChem CID21388713
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1,3-bis(but-3-ynyl)urea
SMILESC#CCCNC(=O)NCCC#C
InChIInChI=1S/C9H12N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h1-2H,5-8H2,(H2,10,11,12)
InChIKeyZKJJCUQWHVWOOG-UHFFFAOYSA-N
XLogP0.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.33
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'}

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Related Compounds

(2S)-4-(but-3-ynylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840086
1-benzyl-3-but-3-ynylurea
CID 56765727
3-(but-3-ynylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66175324
1-butyl-3-pent-4-ynylurea
CID 103708294
N-but-3-ynylhex-5-ynamide
CID 10630847
1-but-3-ynyl-3-(3,5-dimethylphenyl)urea
CID 90537971
2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide
CID 15396502
1-hex-5-ynyl-3-methylurea
CID 103757181
2-bromo-N-but-3-ynyl-2-methylpropanamide
CID 114328738
ethyl N-but-3-ynylcarbamate
CID 22313149
1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(but-3-ynyl)urea?
The IUPAC name of 1,3-bis(but-3-ynyl)urea (CID 21388713) is 1,3-bis(but-3-ynyl)urea.
What is the SMILES notation for 1,3-bis(but-3-ynyl)urea?
The canonical SMILES for 1,3-bis(but-3-ynyl)urea is C#CCCNC(=O)NCCC#C.
What is the InChIKey of 1,3-bis(but-3-ynyl)urea?
The InChIKey is ZKJJCUQWHVWOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h1-2H,5-8H2,(H2,10,11,12).
What are the key properties of 1,3-bis(but-3-ynyl)urea?
1,3-bis(but-3-ynyl)urea has a molecular weight of 164.21 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(but-3-ynyl)urea is sourced from PubChem (CID 21388713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).