4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide

C13H18FNO2S — CID 55232851

IUPAC4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
SMILESCCCOCCOCc1cc(C(N)=S)ccc1F
InChIInChI=1S/C13H18FNO2S/c1-2-5-16-6-7-17-9-11-8-10(13(15)18)3-4-12(11)14/h3-4,8H,2,5-7,9H2,1H3,(H2,15,18)
InChIKeySCUMMEGIEFAVFU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.40
Rot. Bonds8

About 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide

4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide (PubChem CID 55232851) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
PubChem CID55232851
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
SMILESCCCOCCOCc1cc(C(N)=S)ccc1F
InChIInChI=1S/C13H18FNO2S/c1-2-5-16-6-7-17-9-11-8-10(13(15)18)3-4-12(11)14/h3-4,8H,2,5-7,9H2,1H3,(H2,15,18)
InChIKeySCUMMEGIEFAVFU-UHFFFAOYSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.40
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-(propoxymethyl)benzenecarbothioamide
CID 43248082
4-fluoro-3-[(3-methoxy-3-methylbutoxy)methyl]benzenecarbothioamide
CID 106665750
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
4-fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-fluoro-3-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28555463
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarbothioamide
CID 102666550
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-fluoro-3-[(5-fluoro-2-methylphenoxy)methyl]benzenecarbothioamide
CID 102981854
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide (CID 55232851) is 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide is CCCOCCOCc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide?
The InChIKey is SCUMMEGIEFAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-2-5-16-6-7-17-9-11-8-10(13(15)18)3-4-12(11)14/h3-4,8H,2,5-7,9H2,1H3,(H2,15,18).
What are the key properties of 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide?
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide has a molecular weight of 271.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 55232851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).