1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea

C11H24N2O2S — CID 111435214

IUPAC1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C11H24N2O2S/c1-9(2)11(3,15)8-13-10(14)12-6-5-7-16-4/h9,15H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyLQTBPZFWTCNJNJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.45
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea

1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea (PubChem CID 111435214) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
PubChem CID111435214
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCC(C)(O)C(C)C
InChIInChI=1S/C11H24N2O2S/c1-9(2)11(3,15)8-13-10(14)12-6-5-7-16-4/h9,15H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyLQTBPZFWTCNJNJ-UHFFFAOYSA-N
XLogP1.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-propan-2-yloxypropyl)urea
CID 111120811
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120987
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
1-(2-hydroxy-2,3-dimethylbutyl)-3-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 111121182
N-(3-methylsulfanylpropyl)-2-sulfanylpropanamide
CID 107030299
2-chloro-N-(3-methylsulfanylpropyl)propanamide
CID 63965545
(2R)-2-amino-N-(3-methylsulfanylpropyl)propanamide
CID 63957568
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
1-(2-hydroxy-2,3-dimethylbutyl)-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 111120835
tert-butyl 2-(3-methylsulfanylpropylamino)propanoate
CID 64687943
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-pentylurea
CID 109379615

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea (CID 111435214) is 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)NCC(C)(O)C(C)C.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea?
The InChIKey is LQTBPZFWTCNJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-9(2)11(3,15)8-13-10(14)12-6-5-7-16-4/h9,15H,5-8H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea?
1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea has a molecular weight of 248.39 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylbutyl)-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111435214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).