4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide

C14H20FNO2S — CID 106665750

IUPAC4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
SMILESCOC(C)(C)CCOCc1cc(C(N)=S)ccc1F
InChIInChI=1S/C14H20FNO2S/c1-14(2,17-3)6-7-18-9-11-8-10(13(16)19)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3,(H2,16,19)
InChIKeyYDEZCMVGLAYMCN-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.79
Rot. Bonds7

About 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide

4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide (PubChem CID 106665750) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
PubChem CID106665750
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
SMILESCOC(C)(C)CCOCc1cc(C(N)=S)ccc1F
InChIInChI=1S/C14H20FNO2S/c1-14(2,17-3)6-7-18-9-11-8-10(13(16)19)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3,(H2,16,19)
InChIKeyYDEZCMVGLAYMCN-UHFFFAOYSA-N
XLogP2.79
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.79
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

4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzohydrazide
CID 107458332
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851
4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
N-[[4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]methyl]propan-2-amine
CID 107458042
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-fluoro-3-(3,3,3-trifluoropropoxymethyl)benzohydrazide
CID 107458270
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
CID 106666501
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide (CID 106665750) is 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide is COC(C)(C)CCOCc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide?
The InChIKey is YDEZCMVGLAYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-14(2,17-3)6-7-18-9-11-8-10(13(16)19)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3,(H2,16,19).
What are the key properties of 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide?
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide has a molecular weight of 285.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 106665750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).