methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate

C14H18FNO2S — CID 18613626

IUPACmethyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(NC(=S)C(C)(C)C)c1
InChIInChI=1S/C14H18FNO2S/c1-14(2,3)13(19)16-11-7-9(5-6-10(11)15)8-12(17)18-4/h5-7H,8H2,1-4H3,(H,16,19)
InChIKeyXHNBBQFJCRAKRO-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.33
Rot. Bonds3

About methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate

methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate (PubChem CID 18613626) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate
PubChem CID18613626
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(F)c(NC(=S)C(C)(C)C)c1
InChIInChI=1S/C14H18FNO2S/c1-14(2,3)13(19)16-11-7-9(5-6-10(11)15)8-12(17)18-4/h5-7H,8H2,1-4H3,(H,16,19)
InChIKeyXHNBBQFJCRAKRO-UHFFFAOYSA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium
CID 67592648
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
methyl 2-[3-chloro-4-(trifluoromethylperoxysulfanyloxy)phenyl]acetate
CID 59377149
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
methyl 2-(2,5-difluoroanilino)acetate
CID 28574625
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate?
The IUPAC name of methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate (CID 18613626) is methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate is COC(=O)Cc1ccc(F)c(NC(=S)C(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate?
The InChIKey is XHNBBQFJCRAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-14(2,3)13(19)16-11-7-9(5-6-10(11)15)8-12(17)18-4/h5-7H,8H2,1-4H3,(H,16,19).
What are the key properties of methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate?
methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate has a molecular weight of 283.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate is sourced from PubChem (CID 18613626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).