4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide

C12H14F3NOS — CID 83921419

IUPAC4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
SMILESCOc1cc(C(F)(F)F)ccc1CCCC(N)=S
InChIInChI=1S/C12H14F3NOS/c1-17-10-7-9(12(13,14)15)6-5-8(10)3-2-4-11(16)18/h5-7H,2-4H2,1H3,(H2,16,18)
InChIKeyBTDHLWVQCLBACA-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.32
Rot. Bonds5

About 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide

4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide (PubChem CID 83921419) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide.

Molecular Properties

Compound Name4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
PubChem CID83921419
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
SMILESCOc1cc(C(F)(F)F)ccc1CCCC(N)=S
InChIInChI=1S/C12H14F3NOS/c1-17-10-7-9(12(13,14)15)6-5-8(10)3-2-4-11(16)18/h5-7H,2-4H2,1H3,(H2,16,18)
InChIKeyBTDHLWVQCLBACA-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 83921421
O-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315137
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
4-(5-chloro-2-methoxyphenyl)butanethioamide
CID 83933152
1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 130220201
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane
CID 83921462
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
5-[4-(trifluoromethyl)phenoxy]pentanethioamide
CID 54966496

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide?
The IUPAC name of 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide (CID 83921419) is 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide.
What is the SMILES notation for 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide?
The canonical SMILES for 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide is COc1cc(C(F)(F)F)ccc1CCCC(N)=S.
What is the InChIKey of 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide?
The InChIKey is BTDHLWVQCLBACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c1-17-10-7-9(12(13,14)15)6-5-8(10)3-2-4-11(16)18/h5-7H,2-4H2,1H3,(H2,16,18).
What are the key properties of 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide?
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide has a molecular weight of 277.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide is sourced from PubChem (CID 83921419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).