2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide

C16H15FN2S — CID 66408888

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCC1Cc2ccccc21
InChIInChI=1S/C16H15FN2S/c17-12-5-6-15(14(8-12)16(18)20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,19H,7,9H2,(H2,18,20)
InChIKeyHJSMHHFBIVTQAZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.21
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide (PubChem CID 66408888) has the molecular formula C16H15FN2S and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide
PubChem CID66408888
Molecular FormulaC16H15FN2S
Molecular Weight286.38 g/mol
Exact Mass286.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCC1Cc2ccccc21
InChIInChI=1S/C16H15FN2S/c17-12-5-6-15(14(8-12)16(18)20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,19H,7,9H2,(H2,18,20)
InChIKeyHJSMHHFBIVTQAZ-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.21
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide (CID 66408888) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1NCC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide?
The InChIKey is HJSMHHFBIVTQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S/c17-12-5-6-15(14(8-12)16(18)20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,19H,7,9H2,(H2,18,20).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide has a molecular weight of 286.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 66408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).