3-tert-butyl-1-methyl-1-propan-2-ylurea

C9H20N2O — CID 112685089

IUPAC3-tert-butyl-1-methyl-1-propan-2-ylurea
SMILESCC(C)N(C)C(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2O/c1-7(2)11(6)8(12)10-9(3,4)5/h7H,1-6H3,(H,10,12)
InChIKeyNCOKDLNQZWGRSS-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.83
Rot. Bonds1

About 3-tert-butyl-1-methyl-1-propan-2-ylurea

3-tert-butyl-1-methyl-1-propan-2-ylurea (PubChem CID 112685089) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1-propan-2-ylurea
PubChem CID112685089
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-tert-butyl-1-methyl-1-propan-2-ylurea
SMILESCC(C)N(C)C(=O)NC(C)(C)C
InChIInChI=1S/C9H20N2O/c1-7(2)11(6)8(12)10-9(3,4)5/h7H,1-6H3,(H,10,12)
InChIKeyNCOKDLNQZWGRSS-UHFFFAOYSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-propan-2-ylurea?
The IUPAC name of 3-tert-butyl-1-methyl-1-propan-2-ylurea (CID 112685089) is 3-tert-butyl-1-methyl-1-propan-2-ylurea.
What is the SMILES notation for 3-tert-butyl-1-methyl-1-propan-2-ylurea?
The canonical SMILES for 3-tert-butyl-1-methyl-1-propan-2-ylurea is CC(C)N(C)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-methyl-1-propan-2-ylurea?
The InChIKey is NCOKDLNQZWGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-7(2)11(6)8(12)10-9(3,4)5/h7H,1-6H3,(H,10,12).
What are the key properties of 3-tert-butyl-1-methyl-1-propan-2-ylurea?
3-tert-butyl-1-methyl-1-propan-2-ylurea has a molecular weight of 172.27 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1-propan-2-ylurea is sourced from PubChem (CID 112685089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).