3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea

C11H18N2OS — CID 53016528

IUPAC3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCN(Cc1ccsc1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H18N2OS/c1-11(2,3)12-10(14)13(4)7-9-5-6-15-8-9/h5-6,8H,7H2,1-4H3,(H,12,14)
InChIKeyWPYYGSDMJYBMLL-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.69
Rot. Bonds2

About 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea

3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea (PubChem CID 53016528) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
PubChem CID53016528
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCN(Cc1ccsc1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H18N2OS/c1-11(2,3)12-10(14)13(4)7-9-5-6-15-8-9/h5-6,8H,7H2,1-4H3,(H,12,14)
InChIKeyWPYYGSDMJYBMLL-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea (CID 53016528) is 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea is CN(Cc1ccsc1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
The InChIKey is WPYYGSDMJYBMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-11(2,3)12-10(14)13(4)7-9-5-6-15-8-9/h5-6,8H,7H2,1-4H3,(H,12,14).
What are the key properties of 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea has a molecular weight of 226.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 53016528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).