2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide

C14H17FN2S — CID 79519850

IUPAC2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NC1CC2CCC1C2
InChIInChI=1S/C14H17FN2S/c15-10-2-1-3-11(13(10)14(16)18)17-12-7-8-4-5-9(12)6-8/h1-3,8-9,12,17H,4-7H2,(H2,16,18)
InChIKeyFWJXAOJHNLJIDN-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.06
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide

2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide (PubChem CID 79519850) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide
PubChem CID79519850
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1NC1CC2CCC1C2
InChIInChI=1S/C14H17FN2S/c15-10-2-1-3-11(13(10)14(16)18)17-12-7-8-4-5-9(12)6-8/h1-3,8-9,12,17H,4-7H2,(H2,16,18)
InChIKeyFWJXAOJHNLJIDN-UHFFFAOYSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79513138
2-fluoro-6-[(2-methylcycloheptyl)amino]benzenecarbothioamide
CID 79520259
N-(2,3-dichlorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 54329909
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
(1S,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526668
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 11919346
2-fluoro-6-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 79513789
3-N-(2-bicyclo[2.2.1]heptanyl)pyridine-2,3-diamine
CID 104540446
N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
CID 61308025
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107413430
1-N-(2-bicyclo[2.2.1]heptanyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 61308054

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide (CID 79519850) is 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1NC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide?
The InChIKey is FWJXAOJHNLJIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c15-10-2-1-3-11(13(10)14(16)18)17-12-7-8-4-5-9(12)6-8/h1-3,8-9,12,17H,4-7H2,(H2,16,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide?
2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide has a molecular weight of 264.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylamino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).