N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide

C21H25F2NOS — CID 126588986

IUPACN-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1cccc(C(F)F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H25F2NOS/c1-5-15-10-14(4)19(11-13(15)3)25-12-17-16(21(22)23)8-7-9-18(17)24-20(26)6-2/h7-11,21H,5-6,12H2,1-4H3,(H,24,26)
InChIKeyLQVNRKMYHBKTOB-UHFFFAOYSA-N
MW377.50 g/mol
LogP6.53
Rot. Bonds7

About N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide

N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide (PubChem CID 126588986) has the molecular formula C21H25F2NOS and a molecular weight of 377.50 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
PubChem CID126588986
Molecular FormulaC21H25F2NOS
Molecular Weight377.50 g/mol
Exact Mass377.16
IUPAC NameN-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide
SMILESCCC(=S)Nc1cccc(C(F)F)c1COc1cc(C)c(CC)cc1C
InChIInChI=1S/C21H25F2NOS/c1-5-15-10-14(4)19(11-13(15)3)25-12-17-16(21(22)23)8-7-9-18(17)24-20(26)6-2/h7-11,21H,5-6,12H2,1-4H3,(H,24,26)
InChIKeyLQVNRKMYHBKTOB-UHFFFAOYSA-N
XLogP6.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
The IUPAC name of N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide (CID 126588986) is N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide.
What is the SMILES notation for N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
The canonical SMILES for N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide is CCC(=S)Nc1cccc(C(F)F)c1COc1cc(C)c(CC)cc1C.
What is the InChIKey of N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
The InChIKey is LQVNRKMYHBKTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NOS/c1-5-15-10-14(4)19(11-13(15)3)25-12-17-16(21(22)23)8-7-9-18(17)24-20(26)6-2/h7-11,21H,5-6,12H2,1-4H3,(H,24,26).
What are the key properties of N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide?
N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide has a molecular weight of 377.50 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]propanethioamide is sourced from PubChem (CID 126588986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).