4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide

C15H22BrN3S — CID 107164143

IUPAC4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(C)(CNc2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-15(5-7-19(2)8-6-15)10-18-13-9-11(16)3-4-12(13)14(17)20/h3-4,9,18H,5-8,10H2,1-2H3,(H2,17,20)
InChIKeyCWDJXZAQNBAGHP-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.23
Rot. Bonds4

About 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide

4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide (PubChem CID 107164143) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
PubChem CID107164143
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(C)(CNc2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-15(5-7-19(2)8-6-15)10-18-13-9-11(16)3-4-12(13)14(17)20/h3-4,9,18H,5-8,10H2,1-2H3,(H2,17,20)
InChIKeyCWDJXZAQNBAGHP-UHFFFAOYSA-N
XLogP3.23
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.23
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

4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
CID 114095147
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
4-[(1,4-dimethylpiperidin-4-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 107164131
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
5-methyl-2-[(1-methylcyclobutyl)methylamino]benzenecarbothioamide
CID 114108061
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832
4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107164094
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 107164116
2,4-diamino-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162906

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide (CID 107164143) is 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide is CN1CCC(C)(CNc2cc(Br)ccc2C(N)=S)CC1.
What is the InChIKey of 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is CWDJXZAQNBAGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-15(5-7-19(2)8-6-15)10-18-13-9-11(16)3-4-12(13)14(17)20/h3-4,9,18H,5-8,10H2,1-2H3,(H2,17,20).
What are the key properties of 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide?
4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).