1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea

C14H18F2N2O2S — CID 111859091

IUPAC1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H18F2N2O2S/c1-18(8-11(19)9-6-7-9)14(20)17-10-4-2-3-5-12(10)21-13(15)16/h2-5,9,11,13,19H,6-8H2,1H3,(H,17,20)
InChIKeyDBYDZRHAJMXZRW-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.24
Rot. Bonds6

About 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea

1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea (PubChem CID 111859091) has the molecular formula C14H18F2N2O2S and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea
PubChem CID111859091
Molecular FormulaC14H18F2N2O2S
Molecular Weight316.37 g/mol
Exact Mass316.11
IUPAC Name1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea
SMILESCN(CC(O)C1CC1)C(=O)Nc1ccccc1SC(F)F
InChIInChI=1S/C14H18F2N2O2S/c1-18(8-11(19)9-6-7-9)14(20)17-10-4-2-3-5-12(10)21-13(15)16/h2-5,9,11,13,19H,6-8H2,1H3,(H,17,20)
InChIKeyDBYDZRHAJMXZRW-UHFFFAOYSA-N
XLogP3.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea?
The IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea (CID 111859091) is 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea?
The canonical SMILES for 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea is CN(CC(O)C1CC1)C(=O)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea?
The InChIKey is DBYDZRHAJMXZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2S/c1-18(8-11(19)9-6-7-9)14(20)17-10-4-2-3-5-12(10)21-13(15)16/h2-5,9,11,13,19H,6-8H2,1H3,(H,17,20).
What are the key properties of 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea?
1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea has a molecular weight of 316.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-2-hydroxyethyl)-3-[2-(difluoromethylsulfanyl)phenyl]-1-methylurea is sourced from PubChem (CID 111859091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).