2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide

C16H21FN2S — CID 79513138

IUPAC2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
SMILESCC(Nc1cccc(F)c1C(N)=S)C1CC2CCC1C2
InChIInChI=1S/C16H21FN2S/c1-9(12-8-10-5-6-11(12)7-10)19-14-4-2-3-13(17)15(14)16(18)20/h2-4,9-12,19H,5-8H2,1H3,(H2,18,20)
InChIKeySYUBWJNSMTXGAT-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.70
Rot. Bonds4

About 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide

2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide (PubChem CID 79513138) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
PubChem CID79513138
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide
SMILESCC(Nc1cccc(F)c1C(N)=S)C1CC2CCC1C2
InChIInChI=1S/C16H21FN2S/c1-9(12-8-10-5-6-11(12)7-10)19-14-4-2-3-13(17)15(14)16(18)20/h2-4,9-12,19H,5-8H2,1H3,(H2,18,20)
InChIKeySYUBWJNSMTXGAT-UHFFFAOYSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide (CID 79513138) is 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide is CC(Nc1cccc(F)c1C(N)=S)C1CC2CCC1C2.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide?
The InChIKey is SYUBWJNSMTXGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-9(12-8-10-5-6-11(12)7-10)19-14-4-2-3-13(17)15(14)16(18)20/h2-4,9-12,19H,5-8H2,1H3,(H2,18,20).
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide?
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide has a molecular weight of 292.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).