5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide

C14H20FNOS — CID 107879930

IUPAC5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
SMILESCC(C)(C)CCOCc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H20FNOS/c1-14(2,3)6-7-17-9-10-4-5-12(15)11(8-10)13(16)18/h4-5,8H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyADGIGULOKAIDKS-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.41
Rot. Bonds5

About 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide

5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide (PubChem CID 107879930) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
PubChem CID107879930
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
SMILESCC(C)(C)CCOCc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H20FNOS/c1-14(2,3)6-7-17-9-10-4-5-12(15)11(8-10)13(16)18/h4-5,8H,6-7,9H2,1-3H3,(H2,16,18)
InChIKeyADGIGULOKAIDKS-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107879915
2-fluoro-5-hydroxybenzenecarbothioamide
CID 91875255
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide (CID 107879930) is 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide is CC(C)(C)CCOCc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide?
The InChIKey is ADGIGULOKAIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-14(2,3)6-7-17-9-10-4-5-12(15)11(8-10)13(16)18/h4-5,8H,6-7,9H2,1-3H3,(H2,16,18).
What are the key properties of 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide?
5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide has a molecular weight of 269.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).