N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide

C30H31F3N4OS — CID 142451053

IUPACN'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide
SMILESCc1cc(C)c(SN(Cc2ccc(-c3cccc(C/C(N)=N/N)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C30H31F3N4OS/c1-19-13-20(2)29(21(3)14-19)39-37(18-26-11-12-27(38-26)30(31,32)33)17-22-7-9-24(10-8-22)25-6-4-5-23(15-25)16-28(34)36-35/h4-15H,16-18,35H2,1-3H3,(H2,34,36)
InChIKeyNFYQBILCWRJLIJ-UHFFFAOYSA-N
MW552.67 g/mol
LogP7.37
Rot. Bonds9

About N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide

N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide (PubChem CID 142451053) has the molecular formula C30H31F3N4OS and a molecular weight of 552.67 g/mol. Its IUPAC name is N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide
PubChem CID142451053
Molecular FormulaC30H31F3N4OS
Molecular Weight552.67 g/mol
Exact Mass552.22
IUPAC NameN'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide
SMILESCc1cc(C)c(SN(Cc2ccc(-c3cccc(C/C(N)=N/N)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C30H31F3N4OS/c1-19-13-20(2)29(21(3)14-19)39-37(18-26-11-12-27(38-26)30(31,32)33)17-22-7-9-24(10-8-22)25-6-4-5-23(15-25)16-28(34)36-35/h4-15H,16-18,35H2,1-3H3,(H2,34,36)
InChIKeyNFYQBILCWRJLIJ-UHFFFAOYSA-N
XLogP7.37
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide?
The IUPAC name of N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide (CID 142451053) is N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide.
What is the SMILES notation for N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide?
The canonical SMILES for N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide is Cc1cc(C)c(SN(Cc2ccc(-c3cccc(C/C(N)=N/N)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide?
The InChIKey is NFYQBILCWRJLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4OS/c1-19-13-20(2)29(21(3)14-19)39-37(18-26-11-12-27(38-26)30(31,32)33)17-22-7-9-24(10-8-22)25-6-4-5-23(15-25)16-28(34)36-35/h4-15H,16-18,35H2,1-3H3,(H2,34,36).
What are the key properties of N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide?
N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide has a molecular weight of 552.67 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]ethanimidamide is sourced from PubChem (CID 142451053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).