1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea

C13H20F2N2O2S — CID 124628078

IUPAC1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea
SMILESCc1cc([C@H](C)NC(=O)N(CCO)CC(F)F)c(C)s1
InChIInChI=1S/C13H20F2N2O2S/c1-8-6-11(10(3)20-8)9(2)16-13(19)17(4-5-18)7-12(14)15/h6,9,12,18H,4-5,7H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyRIBCLEPMNVBRJX-VIFPVBQESA-N
MW306.38 g/mol
LogP2.69
Rot. Bonds6

About 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea

1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea (PubChem CID 124628078) has the molecular formula C13H20F2N2O2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea
PubChem CID124628078
Molecular FormulaC13H20F2N2O2S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea
SMILESCc1cc([C@H](C)NC(=O)N(CCO)CC(F)F)c(C)s1
InChIInChI=1S/C13H20F2N2O2S/c1-8-6-11(10(3)20-8)9(2)16-13(19)17(4-5-18)7-12(14)15/h6,9,12,18H,4-5,7H2,1-3H3,(H,16,19)/t9-/m0/s1
InChIKeyRIBCLEPMNVBRJX-VIFPVBQESA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea (CID 124628078) is 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea is Cc1cc([C@H](C)NC(=O)N(CCO)CC(F)F)c(C)s1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea?
The InChIKey is RIBCLEPMNVBRJX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F2N2O2S/c1-8-6-11(10(3)20-8)9(2)16-13(19)17(4-5-18)7-12(14)15/h6,9,12,18H,4-5,7H2,1-3H3,(H,16,19)/t9-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea?
1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea has a molecular weight of 306.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 124628078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).