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1-(1-cyanobutan-2-yl)-3-ethylurea

C8H15N3O — CID 62647071

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(1-cyanobutan-2-yl)-3-ethylurea
SMILESCCNC(=O)NC(CC)CC#N
InChIInChI=1S/C8H15N3O/c1-3-7(5-6-9)11-8(12)10-4-2/h7H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyMPWLDROVYRYSOL-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.00
Rot. Bonds4

About 1-(1-cyanobutan-2-yl)-3-ethylurea

1-(1-cyanobutan-2-yl)-3-ethylurea (PubChem CID 62647071) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-(1-cyanobutan-2-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(1-cyanobutan-2-yl)-3-ethylurea
PubChem CID62647071
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-(1-cyanobutan-2-yl)-3-ethylurea
SMILESCCNC(=O)NC(CC)CC#N
InChIInChI=1S/C8H15N3O/c1-3-7(5-6-9)11-8(12)10-4-2/h7H,3-5H2,1-2H3,(H2,10,11,12)
InChIKeyMPWLDROVYRYSOL-UHFFFAOYSA-N
XLogP1.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanobutan-2-yl)-3-ethylurea?
The IUPAC name of 1-(1-cyanobutan-2-yl)-3-ethylurea (CID 62647071) is 1-(1-cyanobutan-2-yl)-3-ethylurea.
What is the SMILES notation for 1-(1-cyanobutan-2-yl)-3-ethylurea?
The canonical SMILES for 1-(1-cyanobutan-2-yl)-3-ethylurea is CCNC(=O)NC(CC)CC#N.
What is the InChIKey of 1-(1-cyanobutan-2-yl)-3-ethylurea?
The InChIKey is MPWLDROVYRYSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-3-7(5-6-9)11-8(12)10-4-2/h7H,3-5H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(1-cyanobutan-2-yl)-3-ethylurea?
1-(1-cyanobutan-2-yl)-3-ethylurea has a molecular weight of 169.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanobutan-2-yl)-3-ethylurea is sourced from PubChem (CID 62647071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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