1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea

C13H22N2O3S2 — CID 71862965

IUPAC1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(C)C(=O)NCC(C)(C)S(C)(=O)=O)s1
InChIInChI=1S/C13H22N2O3S2/c1-10-6-7-11(19-10)8-15(4)12(16)14-9-13(2,3)20(5,17)18/h6-7H,8-9H2,1-5H3,(H,14,16)
InChIKeySVWABYZSLDRNIO-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.02
Rot. Bonds5

About 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea

1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 71862965) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID71862965
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(C)C(=O)NCC(C)(C)S(C)(=O)=O)s1
InChIInChI=1S/C13H22N2O3S2/c1-10-6-7-11(19-10)8-15(4)12(16)14-9-13(2,3)20(5,17)18/h6-7H,8-9H2,1-5H3,(H,14,16)
InChIKeySVWABYZSLDRNIO-UHFFFAOYSA-N
XLogP2.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea with MolForge

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Related Compounds

((Thiophen-2-yl)methyl)urea
CID 2799110
1-Cyclohexyl-3-(thiophen-2-ylmethyl)urea
CID 649999
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
CID 155540701
1-(1-Methylsulfonylpiperidin-4-yl)-3-(1-thiophen-2-ylpropyl)urea
CID 51089243
3-[2-(Methanesulfonamido)-2-methylpropyl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 56785704
1-Methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea
CID 71867856
1-[1-(2,5-Dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea
CID 71933687
1-(2-Ethylsulfonylethyl)-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 71933688
1-Methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 71977301
N-(2-methyl-3-thiophen-2-ylpropyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71989832
3-(2,2-Dimethyl-4-methylsulfonylbutyl)-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
CID 72006276
1-Propyl-3-(2-thiophen-2-ylethyl)urea
CID 74229353

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea (CID 71862965) is 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CN(C)C(=O)NCC(C)(C)S(C)(=O)=O)s1.
What is the InChIKey of 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is SVWABYZSLDRNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-10-6-7-11(19-10)8-15(4)12(16)14-9-13(2,3)20(5,17)18/h6-7H,8-9H2,1-5H3,(H,14,16).
What are the key properties of 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea?
1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 318.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-2-methylsulfonylpropyl)-1-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 71862965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).