1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea

C12H20N2O3S2 — CID 97227304

IUPAC1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)N[C@H](C)c1cccs1
InChIInChI=1S/C12H20N2O3S2/c1-9(6-8-19(3,16)17)13-12(15)14-10(2)11-5-4-7-18-11/h4-5,7,9-10H,6,8H2,1-3H3,(H2,13,14,15)/t9-,10+/m0/s1
InChIKeyAROOUAXNOCSRJE-VHSXEESVSA-N
MW304.44 g/mol
LogP1.93
Rot. Bonds6

About 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea

1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea (PubChem CID 97227304) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea
PubChem CID97227304
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)N[C@H](C)c1cccs1
InChIInChI=1S/C12H20N2O3S2/c1-9(6-8-19(3,16)17)13-12(15)14-10(2)11-5-4-7-18-11/h4-5,7,9-10H,6,8H2,1-3H3,(H2,13,14,15)/t9-,10+/m0/s1
InChIKeyAROOUAXNOCSRJE-VHSXEESVSA-N
XLogP1.93
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea with MolForge

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Related Compounds

2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]propanediamide
CID 36974814
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 61199612
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
1-phenyl-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 1158599
1-phenyl-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 1158597
(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97067878
2-methyl-5-(1-thiophen-2-ylethylcarbamoylamino)pentanoic acid
CID 104686244
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
(2R)-2-[[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]propanoic acid
CID 83193853

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea (CID 97227304) is 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea is C[C@@H](CCS(C)(=O)=O)NC(=O)N[C@H](C)c1cccs1.
What is the InChIKey of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
The InChIKey is AROOUAXNOCSRJE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-9(6-8-19(3,16)17)13-12(15)14-10(2)11-5-4-7-18-11/h4-5,7,9-10H,6,8H2,1-3H3,(H2,13,14,15)/t9-,10+/m0/s1.
What are the key properties of 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea?
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea has a molecular weight of 304.44 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 97227304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).