2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide

C11H11BrFNOS — CID 107535656

IUPAC2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCC2)c(F)c1Br
InChIInChI=1S/C11H11BrFNOS/c12-9-7(11(14)16)4-5-8(10(9)13)15-6-2-1-3-6/h4-6H,1-3H2,(H2,14,16)
InChIKeyLRMFVNLSYDHVBG-UHFFFAOYSA-N
MW304.18 g/mol
LogP3.15
Rot. Bonds3

About 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide

2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide (PubChem CID 107535656) has the molecular formula C11H11BrFNOS and a molecular weight of 304.18 g/mol. Its IUPAC name is 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
PubChem CID107535656
Molecular FormulaC11H11BrFNOS
Molecular Weight304.18 g/mol
Exact Mass302.97
IUPAC Name2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OC2CCC2)c(F)c1Br
InChIInChI=1S/C11H11BrFNOS/c12-9-7(11(14)16)4-5-8(10(9)13)15-6-2-1-3-6/h4-6H,1-3H2,(H2,14,16)
InChIKeyLRMFVNLSYDHVBG-UHFFFAOYSA-N
XLogP3.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 107536167
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107536190
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide
CID 136919975
2-bromo-4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107535581
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
5-chloro-2-cyclohexyloxybenzenecarbothioamide
CID 62493544
[2-bromo-4-(3-ethylcyclohexyl)oxy-3-fluorophenyl]methanamine
CID 107532709
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide?
The IUPAC name of 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide (CID 107535656) is 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide?
The canonical SMILES for 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OC2CCC2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide?
The InChIKey is LRMFVNLSYDHVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNOS/c12-9-7(11(14)16)4-5-8(10(9)13)15-6-2-1-3-6/h4-6H,1-3H2,(H2,14,16).
What are the key properties of 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide?
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide has a molecular weight of 304.18 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107535656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).