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

Phenethylamine, 2-bromo-4-dimethylamino-alpha-methyl-, dihydrochloride
CID 3043617
3-bromo-4-methyl-N-(propan-2-yl)aniline
CID 23291925
3-bromo-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 39403190
(5E)-7-bromo-8-fluoro-1,2,3,4-tetrahydro-1-benzazocine
CID 139376475
3-bromo-N-butyl-4-(trifluoromethyl)aniline
CID 143463006
6-bromo-7-fluoro-2,3-dihydro-1H-1-benzazepine
CID 164102247
3-bromo-5-fluoro-N,4-dimethylaniline
CID 167149870
2-Bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile
CID 170032118
1-(3-Bromo-2-fluoro-4-methylphenyl)piperidin-4-amine
CID 170088318
N-benzyl-3-bromo-5-fluoro-4-methylaniline
CID 170267251
N-[2-(aminomethyl)-3-bromophenyl]-2-fluorobenzenecarbothioamide
CID 174648014
4-(2-aminopropyl)-3-bromo-N,N-dimethylaniline
CID 3043618

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).