1-tert-butyl-3-butylurea

C9H20N2O — CID 13179371

IUPAC1-tert-butyl-3-butylurea
SMILESCCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2O/c1-5-6-7-10-8(12)11-9(2,3)4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyJVFYIHDPCVAXIO-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.88
Rot. Bonds3

About 1-tert-butyl-3-butylurea

1-tert-butyl-3-butylurea (PubChem CID 13179371) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-tert-butyl-3-butylurea.

Molecular Properties

Compound Name1-tert-butyl-3-butylurea
PubChem CID13179371
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-tert-butyl-3-butylurea
SMILESCCCCNC(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2O/c1-5-6-7-10-8(12)11-9(2,3)4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyJVFYIHDPCVAXIO-UHFFFAOYSA-N
XLogP1.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-butylurea?
The IUPAC name of 1-tert-butyl-3-butylurea (CID 13179371) is 1-tert-butyl-3-butylurea.
What is the SMILES notation for 1-tert-butyl-3-butylurea?
The canonical SMILES for 1-tert-butyl-3-butylurea is CCCCNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-butylurea?
The InChIKey is JVFYIHDPCVAXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-5-6-7-10-8(12)11-9(2,3)4/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-butylurea?
1-tert-butyl-3-butylurea has a molecular weight of 172.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-butylurea is sourced from PubChem (CID 13179371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).