1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea

C12H13F5N2OS — CID 87705087

IUPAC1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
SMILESCc1cc(SC(F)(F)C(F)(F)F)ccc1NC(=O)N(C)C
InChIInChI=1S/C12H13F5N2OS/c1-7-6-8(21-12(16,17)11(13,14)15)4-5-9(7)18-10(20)19(2)3/h4-6H,1-3H3,(H,18,20)
InChIKeyLFERFYSEDWJIOV-UHFFFAOYSA-N
MW328.31 g/mol
LogP4.34
Rot. Bonds3

About 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea

1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea (PubChem CID 87705087) has the molecular formula C12H13F5N2OS and a molecular weight of 328.31 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
PubChem CID87705087
Molecular FormulaC12H13F5N2OS
Molecular Weight328.31 g/mol
Exact Mass328.07
IUPAC Name1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea
SMILESCc1cc(SC(F)(F)C(F)(F)F)ccc1NC(=O)N(C)C
InChIInChI=1S/C12H13F5N2OS/c1-7-6-8(21-12(16,17)11(13,14)15)4-5-9(7)18-10(20)19(2)3/h4-6H,1-3H3,(H,18,20)
InChIKeyLFERFYSEDWJIOV-UHFFFAOYSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea (CID 87705087) is 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea is Cc1cc(SC(F)(F)C(F)(F)F)ccc1NC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
The InChIKey is LFERFYSEDWJIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2OS/c1-7-6-8(21-12(16,17)11(13,14)15)4-5-9(7)18-10(20)19(2)3/h4-6H,1-3H3,(H,18,20).
What are the key properties of 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea?
1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea has a molecular weight of 328.31 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-methyl-4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]urea is sourced from PubChem (CID 87705087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).