2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide

C13H16F3NO2S — CID 106789207

IUPAC2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
SMILESCOc1cc(COCCCC(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3NO2S/c1-18-11-7-9(3-4-10(11)12(17)20)8-19-6-2-5-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H2,17,20)
InChIKeyIRTGHMPYAULDRV-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.19
Rot. Bonds7

About 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide

2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide (PubChem CID 106789207) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
PubChem CID106789207
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
SMILESCOc1cc(COCCCC(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3NO2S/c1-18-11-7-9(3-4-10(11)12(17)20)8-19-6-2-5-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H2,17,20)
InChIKeyIRTGHMPYAULDRV-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 106790455
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788543
2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 106791383
2-methoxy-5-(octoxymethyl)benzenecarbothioamide
CID 65344193
4-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 106789100
N'-hydroxy-2-methoxy-4-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 106790372
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
4-(heptoxymethyl)-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106790332
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
The IUPAC name of 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide (CID 106789207) is 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide is COc1cc(COCCCC(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
The InChIKey is IRTGHMPYAULDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-18-11-7-9(3-4-10(11)12(17)20)8-19-6-2-5-13(14,15)16/h3-4,7H,2,5-6,8H2,1H3,(H2,17,20).
What are the key properties of 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide?
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide has a molecular weight of 307.34 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 106789207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).