1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea

C13H22N2O3S2 — CID 71933687

IUPAC1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea
SMILESCCS(=O)(=O)CCNC(=O)NC(C)c1cc(C)sc1C
InChIInChI=1S/C13H22N2O3S2/c1-5-20(17,18)7-6-14-13(16)15-10(3)12-8-9(2)19-11(12)4/h8,10H,5-7H2,1-4H3,(H2,14,15,16)
InChIKeyPOLAZXYQYSHICE-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.16
Rot. Bonds6

About 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea

1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea (PubChem CID 71933687) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea
PubChem CID71933687
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea
SMILESCCS(=O)(=O)CCNC(=O)NC(C)c1cc(C)sc1C
InChIInChI=1S/C13H22N2O3S2/c1-5-20(17,18)7-6-14-13(16)15-10(3)12-8-9(2)19-11(12)4/h8,10H,5-7H2,1-4H3,(H2,14,15,16)
InChIKeyPOLAZXYQYSHICE-UHFFFAOYSA-N
XLogP2.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea?
The IUPAC name of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea (CID 71933687) is 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea.
What is the SMILES notation for 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea?
The canonical SMILES for 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea is CCS(=O)(=O)CCNC(=O)NC(C)c1cc(C)sc1C.
What is the InChIKey of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea?
The InChIKey is POLAZXYQYSHICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-5-20(17,18)7-6-14-13(16)15-10(3)12-8-9(2)19-11(12)4/h8,10H,5-7H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea?
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea has a molecular weight of 318.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-ethylsulfonylethyl)urea is sourced from PubChem (CID 71933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).