2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide

C14H18BrFN2OS — CID 107535472

IUPAC2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1CN(c2ccc(C(N)=S)c(Br)c2F)CCC1C
InChIInChI=1S/C14H18BrFN2OS/c1-8-5-6-18(7-11(8)19-2)10-4-3-9(14(17)20)12(15)13(10)16/h3-4,8,11H,5-7H2,1-2H3,(H2,17,20)
InChIKeyACSWUZHNPGHRAF-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.08
Rot. Bonds3

About 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide

2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 107535472) has the molecular formula C14H18BrFN2OS and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
PubChem CID107535472
Molecular FormulaC14H18BrFN2OS
Molecular Weight361.28 g/mol
Exact Mass360.03
IUPAC Name2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
SMILESCOC1CN(c2ccc(C(N)=S)c(Br)c2F)CCC1C
InChIInChI=1S/C14H18BrFN2OS/c1-8-5-6-18(7-11(8)19-2)10-4-3-9(14(17)20)12(15)13(10)16/h3-4,8,11H,5-7H2,1-2H3,(H2,17,20)
InChIKeyACSWUZHNPGHRAF-UHFFFAOYSA-N
XLogP3.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzoic acid
CID 107540548
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
[2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methanamine
CID 107532524
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107929353
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzonitrile
CID 107534127
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromo-3-fluorobenzenecarbothioamide
CID 107534726
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-3-fluoro-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107535450
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide (CID 107535472) is 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide is COC1CN(c2ccc(C(N)=S)c(Br)c2F)CCC1C.
What is the InChIKey of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is ACSWUZHNPGHRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2OS/c1-8-5-6-18(7-11(8)19-2)10-4-3-9(14(17)20)12(15)13(10)16/h3-4,8,11H,5-7H2,1-2H3,(H2,17,20).
What are the key properties of 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide?
2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 361.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107535472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).