2-cycloheptyloxy-6-fluorobenzenecarbothioamide

C14H18FNOS — CID 79519678

IUPAC2-cycloheptyloxy-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OC1CCCCCC1
InChIInChI=1S/C14H18FNOS/c15-11-8-5-9-12(13(11)14(16)18)17-10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,16,18)
InChIKeyDJSXCQDJPMKNBX-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.56
Rot. Bonds3

About 2-cycloheptyloxy-6-fluorobenzenecarbothioamide

2-cycloheptyloxy-6-fluorobenzenecarbothioamide (PubChem CID 79519678) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-cycloheptyloxy-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-cycloheptyloxy-6-fluorobenzenecarbothioamide
PubChem CID79519678
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name2-cycloheptyloxy-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OC1CCCCCC1
InChIInChI=1S/C14H18FNOS/c15-11-8-5-9-12(13(11)14(16)18)17-10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,16,18)
InChIKeyDJSXCQDJPMKNBX-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.56
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-cyclopentyloxy-6-fluorophenyl)thiourea
CID 169358948
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-6-fluorobenzenecarbothioamide
CID 79901370
2-fluoro-6-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 64748711
1-cyclohexyloxy-2-fluoro-3-methylbenzene
CID 70930096
2-(3-ethylcyclohexyl)oxy-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 77034372
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
2-bromo-6-cycloheptyloxy-N'-hydroxybenzenecarboximidamide
CID 114883493
1-cyclopentyloxy-2-fluoro-3-methylbenzene
CID 103942608
1,2-dicyclohexyloxybenzene
CID 67331328
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
CID 79520259

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyloxy-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-cycloheptyloxy-6-fluorobenzenecarbothioamide (CID 79519678) is 2-cycloheptyloxy-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-cycloheptyloxy-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-cycloheptyloxy-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1OC1CCCCCC1.
What is the InChIKey of 2-cycloheptyloxy-6-fluorobenzenecarbothioamide?
The InChIKey is DJSXCQDJPMKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c15-11-8-5-9-12(13(11)14(16)18)17-10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,16,18).
What are the key properties of 2-cycloheptyloxy-6-fluorobenzenecarbothioamide?
2-cycloheptyloxy-6-fluorobenzenecarbothioamide has a molecular weight of 267.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyloxy-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).