4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide

C13H15F2NOS — CID 106201734

IUPAC4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(OCCC2CCC2)c(F)c1
InChIInChI=1S/C13H15F2NOS/c14-10-6-9(13(16)18)7-11(15)12(10)17-5-4-8-2-1-3-8/h6-8H,1-5H2,(H2,16,18)
InChIKeyOXVLBFQNMJSFRF-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.17
Rot. Bonds5

About 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide

4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide (PubChem CID 106201734) has the molecular formula C13H15F2NOS and a molecular weight of 271.33 g/mol. Its IUPAC name is 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
PubChem CID106201734
Molecular FormulaC13H15F2NOS
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC Name4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(OCCC2CCC2)c(F)c1
InChIInChI=1S/C13H15F2NOS/c14-10-6-9(13(16)18)7-11(15)12(10)17-5-4-8-2-1-3-8/h6-8H,1-5H2,(H2,16,18)
InChIKeyOXVLBFQNMJSFRF-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
CID 81286677
2-(2-cyclobutylethoxy)pyridine-4-carbothioamide
CID 106201698
4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
CID 106010280
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 107398799
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
2-(2-cyclobutylethoxy)-6-methylpyrimidine-4-carbothioamide
CID 106201703
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950
4-(cyclopentylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81283453
2-(2-cyclopropylethoxy)-5-fluorobenzenecarbothioamide
CID 106201683
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
N-(4-carbamothioyl-2-fluorophenyl)-2-cyclobutylacetamide
CID 103163742

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide (CID 106201734) is 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(OCCC2CCC2)c(F)c1.
What is the InChIKey of 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide?
The InChIKey is OXVLBFQNMJSFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NOS/c14-10-6-9(13(16)18)7-11(15)12(10)17-5-4-8-2-1-3-8/h6-8H,1-5H2,(H2,16,18).
What are the key properties of 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide?
4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide has a molecular weight of 271.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 106201734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).