1-butyl-1-tert-butylurea

C9H20N2O — CID 57055222

IUPAC1-butyl-1-tert-butylurea
SMILESCCCCN(C(N)=O)C(C)(C)C
InChIInChI=1S/C9H20N2O/c1-5-6-7-11(8(10)12)9(2,3)4/h5-7H2,1-4H3,(H2,10,12)
InChIKeyYSRSXPCPLOLXMQ-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.97
Rot. Bonds3

About 1-butyl-1-tert-butylurea

1-butyl-1-tert-butylurea (PubChem CID 57055222) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-butyl-1-tert-butylurea.

Molecular Properties

Compound Name1-butyl-1-tert-butylurea
PubChem CID57055222
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-butyl-1-tert-butylurea
SMILESCCCCN(C(N)=O)C(C)(C)C
InChIInChI=1S/C9H20N2O/c1-5-6-7-11(8(10)12)9(2,3)4/h5-7H2,1-4H3,(H2,10,12)
InChIKeyYSRSXPCPLOLXMQ-UHFFFAOYSA-N
XLogP1.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-tert-butylurea?
The IUPAC name of 1-butyl-1-tert-butylurea (CID 57055222) is 1-butyl-1-tert-butylurea.
What is the SMILES notation for 1-butyl-1-tert-butylurea?
The canonical SMILES for 1-butyl-1-tert-butylurea is CCCCN(C(N)=O)C(C)(C)C.
What is the InChIKey of 1-butyl-1-tert-butylurea?
The InChIKey is YSRSXPCPLOLXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-5-6-7-11(8(10)12)9(2,3)4/h5-7H2,1-4H3,(H2,10,12).
What are the key properties of 1-butyl-1-tert-butylurea?
1-butyl-1-tert-butylurea has a molecular weight of 172.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-tert-butylurea is sourced from PubChem (CID 57055222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).