4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide

C12H13F2NOS — CID 81286677

IUPAC4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(OC2CCCC2)c(F)c1
InChIInChI=1S/C12H13F2NOS/c13-9-5-7(12(15)17)6-10(14)11(9)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,15,17)
InChIKeyNMIHEXDSEQBAME-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.92
Rot. Bonds3

About 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide

4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide (PubChem CID 81286677) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
PubChem CID81286677
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(OC2CCCC2)c(F)c1
InChIInChI=1S/C12H13F2NOS/c13-9-5-7(12(15)17)6-10(14)11(9)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,15,17)
InChIKeyNMIHEXDSEQBAME-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
4-cyclobutyloxy-3,5-difluoroaniline
CID 62115960
4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
CID 106201734
2-(4-cycloheptyloxy-3,5-difluorophenyl)ethanamine
CID 82930013
3-cycloheptyloxy-5-methoxybenzenecarbothioamide
CID 103567350
4-[cycloheptyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286544
2-chloro-N'-(4-cyclobutyloxy-3,5-difluorophenyl)ethanimidamide
CID 169367351
5-(bromomethyl)-2-cyclohexyloxy-1,3-difluorobenzene
CID 79888123
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950
3-cycloheptyloxybenzenecarbothioamide
CID 82927368
3-cycloheptyloxy-4-methylbenzenecarbothioamide
CID 107656527
2-cycloheptyloxy-6-fluorobenzenecarbothioamide
CID 79519678

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide (CID 81286677) is 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(OC2CCCC2)c(F)c1.
What is the InChIKey of 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide?
The InChIKey is NMIHEXDSEQBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c13-9-5-7(12(15)17)6-10(14)11(9)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,15,17).
What are the key properties of 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide?
4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide has a molecular weight of 257.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyloxy-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).