1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea

C13H22N2O2S — CID 97417590

IUPAC1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea
SMILESCO[C@@H](CNC(=O)NC(C)(C)C)c1ccc(C)s1
InChIInChI=1S/C13H22N2O2S/c1-9-6-7-11(18-9)10(17-5)8-14-12(16)15-13(2,3)4/h6-7,10H,8H2,1-5H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyZCWCAIBVUZEEEL-JTQLQIEISA-N
MW270.40 g/mol
LogP2.84
Rot. Bonds4

About 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea

1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea (PubChem CID 97417590) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea
PubChem CID97417590
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea
SMILESCO[C@@H](CNC(=O)NC(C)(C)C)c1ccc(C)s1
InChIInChI=1S/C13H22N2O2S/c1-9-6-7-11(18-9)10(17-5)8-14-12(16)15-13(2,3)4/h6-7,10H,8H2,1-5H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyZCWCAIBVUZEEEL-JTQLQIEISA-N
XLogP2.84
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea (CID 97417590) is 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea is CO[C@@H](CNC(=O)NC(C)(C)C)c1ccc(C)s1.
What is the InChIKey of 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea?
The InChIKey is ZCWCAIBVUZEEEL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9-6-7-11(18-9)10(17-5)8-14-12(16)15-13(2,3)4/h6-7,10H,8H2,1-5H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea?
1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea has a molecular weight of 270.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-2-methoxy-2-(5-methylthiophen-2-yl)ethyl]urea is sourced from PubChem (CID 97417590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).