1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea

C10H22N2OS — CID 115695158

IUPAC1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC(C)(C)C
InChIInChI=1S/C10H22N2OS/c1-9(2,3)12-8(13)11-7-10(4,5)14-6/h7H2,1-6H3,(H2,11,12,13)
InChIKeyIYPPFXXXVDXTEW-UHFFFAOYSA-N
MW218.37 g/mol
LogP2.23
Rot. Bonds3

About 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea

1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea (PubChem CID 115695158) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea
PubChem CID115695158
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea
SMILESCSC(C)(C)CNC(=O)NC(C)(C)C
InChIInChI=1S/C10H22N2OS/c1-9(2,3)12-8(13)11-7-10(4,5)14-6/h7H2,1-6H3,(H2,11,12,13)
InChIKeyIYPPFXXXVDXTEW-UHFFFAOYSA-N
XLogP2.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-(2-ethyl-2-hydroxybutyl)urea
CID 65113623
2-amino-N-(2-methyl-2-methylsulfanylpropyl)acetamide
CID 115734389
(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 104864506
3-(tert-butylcarbamoylamino)-N,2,2-trimethylpropanamide
CID 103822805
1-(2-amino-2-ethylbutyl)-3-tert-butylurea
CID 115305870
(2S)-2-hydroxy-4-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 107841097
6-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]hexanoic acid
CID 113479248
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
(2S)-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 107567623
(2R)-2-amino-N-(2-methyl-2-methylsulfanylpropyl)butanamide
CID 104864440
4-(methylamino)-N-(2-methyl-2-methylsulfanylpropyl)butanamide
CID 115739817
1-tert-butyl-3-[(1-methylsulfanylcyclobutyl)methyl]urea
CID 107265865

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea?
The IUPAC name of 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea (CID 115695158) is 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea is CSC(C)(C)CNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea?
The InChIKey is IYPPFXXXVDXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-9(2,3)12-8(13)11-7-10(4,5)14-6/h7H2,1-6H3,(H2,11,12,13).
What are the key properties of 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea?
1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea has a molecular weight of 218.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methyl-2-methylsulfanylpropyl)urea is sourced from PubChem (CID 115695158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).