1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea

C15H25F2N3O2S — CID 56825746

IUPAC1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea
SMILESCN(CC(F)F)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C15H25F2N3O2S/c1-19(10-13(16)17)15(22)18-12-4-2-11(3-5-12)14(21)20-6-8-23-9-7-20/h11-13H,2-10H2,1H3,(H,18,22)
InChIKeyVBOQBVDWJLAFDZ-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.03
Rot. Bonds4

About 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea

1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea (PubChem CID 56825746) has the molecular formula C15H25F2N3O2S and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea
PubChem CID56825746
Molecular FormulaC15H25F2N3O2S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea
SMILESCN(CC(F)F)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1
InChIInChI=1S/C15H25F2N3O2S/c1-19(10-13(16)17)15(22)18-12-4-2-11(3-5-12)14(21)20-6-8-23-9-7-20/h11-13H,2-10H2,1H3,(H,18,22)
InChIKeyVBOQBVDWJLAFDZ-UHFFFAOYSA-N
XLogP2.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea (CID 56825746) is 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea is CN(CC(F)F)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea?
The InChIKey is VBOQBVDWJLAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N3O2S/c1-19(10-13(16)17)15(22)18-12-4-2-11(3-5-12)14(21)20-6-8-23-9-7-20/h11-13H,2-10H2,1H3,(H,18,22).
What are the key properties of 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea?
1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea has a molecular weight of 349.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]urea is sourced from PubChem (CID 56825746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).