3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide

C12H16FNO2S — CID 54936205

IUPAC3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
SMILESCOCCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H16FNO2S/c1-15-5-2-6-16-8-10-4-3-9(12(14)17)7-11(10)13/h3-4,7H,2,5-6,8H2,1H3,(H2,14,17)
InChIKeyLISUPJKDRABJQA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.01
Rot. Bonds7

About 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide

3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide (PubChem CID 54936205) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
PubChem CID54936205
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
SMILESCOCCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H16FNO2S/c1-15-5-2-6-16-8-10-4-3-9(12(14)17)7-11(10)13/h3-4,7H,2,5-6,8H2,1H3,(H2,14,17)
InChIKeyLISUPJKDRABJQA-UHFFFAOYSA-N
XLogP2.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.01
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

3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-fluoro-4-(3-methoxypropoxymethyl)aniline
CID 64768894
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]methanamine
CID 60919309
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide (CID 54936205) is 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide is COCCCOCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide?
The InChIKey is LISUPJKDRABJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-15-5-2-6-16-8-10-4-3-9(12(14)17)7-11(10)13/h3-4,7H,2,5-6,8H2,1H3,(H2,14,17).
What are the key properties of 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide?
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide has a molecular weight of 257.33 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 54936205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).