2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide

C15H20FNOS — CID 63290600

IUPAC2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COC1CCCCCC1
InChIInChI=1S/C15H20FNOS/c16-12-8-7-11(14(9-12)15(17)19)10-18-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2,(H2,17,19)
InChIKeyNLWIFGJBUNBJDA-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.70
Rot. Bonds4

About 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide

2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide (PubChem CID 63290600) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
PubChem CID63290600
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COC1CCCCCC1
InChIInChI=1S/C15H20FNOS/c16-12-8-7-11(14(9-12)15(17)19)10-18-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2,(H2,17,19)
InChIKeyNLWIFGJBUNBJDA-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.70
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

2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075
2-(cyclopentyloxymethyl)-5-fluorobenzenecarboximidamide
CID 63290724
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
2-(cyclobutyloxymethyl)-5-fluoroaniline
CID 64768837
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
4-(cycloheptyloxymethyl)benzenecarbothioamide
CID 61071587
2-bromo-1-(cyclobutyloxymethyl)-4-fluorobenzene
CID 62142376
2-[(3-ethylcyclohexyl)oxymethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77034498
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide (CID 63290600) is 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1COC1CCCCCC1.
What is the InChIKey of 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide?
The InChIKey is NLWIFGJBUNBJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c16-12-8-7-11(14(9-12)15(17)19)10-18-13-5-3-1-2-4-6-13/h7-9,13H,1-6,10H2,(H2,17,19).
What are the key properties of 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide?
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide has a molecular weight of 281.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63290600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).