1-pentyl-3-prop-2-enylurea

C9H18N2O — CID 10773488

IUPAC1-pentyl-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCCCC
InChIInChI=1S/C9H18N2O/c1-3-5-6-8-11-9(12)10-7-4-2/h4H,2-3,5-8H2,1H3,(H2,10,11,12)
InChIKeyDQTLQPISCVHNGY-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.66
Rot. Bonds6

About 1-pentyl-3-prop-2-enylurea

1-pentyl-3-prop-2-enylurea (PubChem CID 10773488) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-pentyl-3-prop-2-enylurea.

Molecular Properties

Compound Name1-pentyl-3-prop-2-enylurea
PubChem CID10773488
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-pentyl-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCCCC
InChIInChI=1S/C9H18N2O/c1-3-5-6-8-11-9(12)10-7-4-2/h4H,2-3,5-8H2,1H3,(H2,10,11,12)
InChIKeyDQTLQPISCVHNGY-UHFFFAOYSA-N
XLogP1.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-prop-2-enylurea?
The IUPAC name of 1-pentyl-3-prop-2-enylurea (CID 10773488) is 1-pentyl-3-prop-2-enylurea.
What is the SMILES notation for 1-pentyl-3-prop-2-enylurea?
The canonical SMILES for 1-pentyl-3-prop-2-enylurea is C=CCNC(=O)NCCCCC.
What is the InChIKey of 1-pentyl-3-prop-2-enylurea?
The InChIKey is DQTLQPISCVHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-3-5-6-8-11-9(12)10-7-4-2/h4H,2-3,5-8H2,1H3,(H2,10,11,12).
What are the key properties of 1-pentyl-3-prop-2-enylurea?
1-pentyl-3-prop-2-enylurea has a molecular weight of 170.26 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-prop-2-enylurea is sourced from PubChem (CID 10773488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).