3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

C14H20BrN3S — CID 82804752

IUPAC3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCCC(N(C)c2ccc(C(N)=S)cc2Br)C1
InChIInChI=1S/C14H20BrN3S/c1-17-7-3-4-11(9-17)18(2)13-6-5-10(14(16)19)8-12(13)15/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyJBCAHEFMUNIICN-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.61
Rot. Bonds3

About 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 82804752) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID82804752
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCCC(N(C)c2ccc(C(N)=S)cc2Br)C1
InChIInChI=1S/C14H20BrN3S/c1-17-7-3-4-11(9-17)18(2)13-6-5-10(14(16)19)8-12(13)15/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyJBCAHEFMUNIICN-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.61
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

3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 82804612
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 82799753
5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 107928908
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
3-carbamothioyl-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62547513
2-fluoro-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 79519842
2-bromo-N'-hydroxy-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 114883244
3-chloro-4-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 63087274
N-[2-(1-aminoethyl)-5-bromophenyl]-N,1-dimethylpiperidin-3-amine
CID 82968010
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
4-[(4-aminocyclohexyl)-methylamino]-3-bromobenzamide
CID 82808751
N-[2-(2-aminoethyl)-5-bromophenyl]-N,1-dimethylpiperidin-3-amine
CID 63782253

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (CID 82804752) is 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is CN1CCCC(N(C)c2ccc(C(N)=S)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is JBCAHEFMUNIICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-17-7-3-4-11(9-17)18(2)13-6-5-10(14(16)19)8-12(13)15/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19).
What are the key properties of 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).