1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea

C8H18N2O3S — CID 94941483

IUPAC1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea
SMILESCC[C@H](C)NC(=O)NCCS(C)(=O)=O
InChIInChI=1S/C8H18N2O3S/c1-4-7(2)10-8(11)9-5-6-14(3,12)13/h7H,4-6H2,1-3H3,(H2,9,10,11)/t7-/m0/s1
InChIKeyVLPWBJZQDXGKQT-ZETCQYMHSA-N
MW222.31 g/mol
LogP0.13
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea

1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea (PubChem CID 94941483) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea
PubChem CID94941483
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea
SMILESCC[C@H](C)NC(=O)NCCS(C)(=O)=O
InChIInChI=1S/C8H18N2O3S/c1-4-7(2)10-8(11)9-5-6-14(3,12)13/h7H,4-6H2,1-3H3,(H2,9,10,11)/t7-/m0/s1
InChIKeyVLPWBJZQDXGKQT-ZETCQYMHSA-N
XLogP0.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-heptan-2-yl-3-(2-methylsulfonylethyl)urea
CID 60603118
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
(2S,3S)-2-amino-3-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 61179210
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
1-butan-2-yl-3-(methoxymethyl)urea
CID 110675891
3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
CID 107023632
N-butan-2-yl-3-(3-methylbutan-2-ylcarbamoylamino)propanamide
CID 60545815
azane;2-methylsulfonylethylcarbamic acid
CID 174924120
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
N-butan-2-yl-3-(2-ethylsulfonylethylamino)propanamide
CID 54901013
3-(butan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166107
4-hydroxy-N-(2-methylsulfonylethyl)pentanamide
CID 79192328

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea (CID 94941483) is 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea is CC[C@H](C)NC(=O)NCCS(C)(=O)=O.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is VLPWBJZQDXGKQT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-4-7(2)10-8(11)9-5-6-14(3,12)13/h7H,4-6H2,1-3H3,(H2,9,10,11)/t7-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea?
1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 222.31 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 94941483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).