2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide

C14H19BrFN3S — CID 107534968

IUPAC2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
SMILESCN1CCCCC1CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H19BrFN3S/c1-19-7-3-2-4-9(19)8-18-11-6-5-10(14(17)20)12(15)13(11)16/h5-6,9,18H,2-4,7-8H2,1H3,(H2,17,20)
InChIKeyROOWUNWLGLENGJ-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.12
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide

2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 107534968) has the molecular formula C14H19BrFN3S and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
PubChem CID107534968
Molecular FormulaC14H19BrFN3S
Molecular Weight360.30 g/mol
Exact Mass359.05
IUPAC Name2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
SMILESCN1CCCCC1CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C14H19BrFN3S/c1-19-7-3-2-4-9(19)8-18-11-6-5-10(14(17)20)12(15)13(11)16/h5-6,9,18H,2-4,7-8H2,1H3,(H2,17,20)
InChIKeyROOWUNWLGLENGJ-UHFFFAOYSA-N
XLogP3.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 107535077
2,4-difluoro-5-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62654717
2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
CID 107540316
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide (CID 107534968) is 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide is CN1CCCCC1CNc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is ROOWUNWLGLENGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3S/c1-19-7-3-2-4-9(19)8-18-11-6-5-10(14(17)20)12(15)13(11)16/h5-6,9,18H,2-4,7-8H2,1H3,(H2,17,20).
What are the key properties of 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide?
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 360.30 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107534968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).