2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide

C15H20BrFN2S — CID 107534533

IUPAC2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCCCCCC2)c(F)c1Br
InChIInChI=1S/C15H20BrFN2S/c16-13-11(15(18)20)8-9-12(14(13)17)19-10-6-4-2-1-3-5-7-10/h8-10,19H,1-7H2,(H2,18,20)
InChIKeyHKXVFICVWZBXTJ-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.75
Rot. Bonds3

About 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide

2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide (PubChem CID 107534533) has the molecular formula C15H20BrFN2S and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
PubChem CID107534533
Molecular FormulaC15H20BrFN2S
Molecular Weight359.31 g/mol
Exact Mass358.05
IUPAC Name2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCCCCCC2)c(F)c1Br
InChIInChI=1S/C15H20BrFN2S/c16-13-11(15(18)20)8-9-12(14(13)17)19-10-6-4-2-1-3-5-7-10/h8-10,19H,1-7H2,(H2,18,20)
InChIKeyHKXVFICVWZBXTJ-UHFFFAOYSA-N
XLogP4.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.75
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-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-bromo-3-fluorobenzenecarbothioamide
CID 107535298
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
2-bromo-3-fluoro-4-[(1-methylcyclohexyl)amino]benzenecarbothioamide
CID 107534989
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide
CID 107534973
2,3-difluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 107935258
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
CID 107534968
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
3-bromo-N-cyclopropyl-2,4-difluoroaniline
CID 101495757
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide (CID 107534533) is 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(NC2CCCCCCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide?
The InChIKey is HKXVFICVWZBXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2S/c16-13-11(15(18)20)8-9-12(14(13)17)19-10-6-4-2-1-3-5-7-10/h8-10,19H,1-7H2,(H2,18,20).
What are the key properties of 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide?
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide has a molecular weight of 359.31 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107534533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).