1-hex-5-ynyl-3-methylurea

C8H14N2O — CID 103757181

IUPAC1-hex-5-ynyl-3-methylurea
SMILESC#CCCCCNC(=O)NC
InChIInChI=1S/C8H14N2O/c1-3-4-5-6-7-10-8(11)9-2/h1H,4-7H2,2H3,(H2,9,10,11)
InChIKeyMBFDCZRSMSZKMH-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.72
Rot. Bonds4

About 1-hex-5-ynyl-3-methylurea

1-hex-5-ynyl-3-methylurea (PubChem CID 103757181) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-hex-5-ynyl-3-methylurea.

Molecular Properties

Compound Name1-hex-5-ynyl-3-methylurea
PubChem CID103757181
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-hex-5-ynyl-3-methylurea
SMILESC#CCCCCNC(=O)NC
InChIInChI=1S/C8H14N2O/c1-3-4-5-6-7-10-8(11)9-2/h1H,4-7H2,2H3,(H2,9,10,11)
InChIKeyMBFDCZRSMSZKMH-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynyl-3-methylurea?
The IUPAC name of 1-hex-5-ynyl-3-methylurea (CID 103757181) is 1-hex-5-ynyl-3-methylurea.
What is the SMILES notation for 1-hex-5-ynyl-3-methylurea?
The canonical SMILES for 1-hex-5-ynyl-3-methylurea is C#CCCCCNC(=O)NC.
What is the InChIKey of 1-hex-5-ynyl-3-methylurea?
The InChIKey is MBFDCZRSMSZKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-4-5-6-7-10-8(11)9-2/h1H,4-7H2,2H3,(H2,9,10,11).
What are the key properties of 1-hex-5-ynyl-3-methylurea?
1-hex-5-ynyl-3-methylurea 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-hex-5-ynyl-3-methylurea is sourced from PubChem (CID 103757181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).