5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide

C15H22BrN3S — CID 114891586

IUPAC5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCCN1CCC(N(C)c2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-3-19-8-6-12(7-9-19)18(2)14-5-4-11(16)10-13(14)15(17)20/h4-5,10,12H,3,6-9H2,1-2H3,(H2,17,20)
InChIKeyYBKZEWUVMQRQCI-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.00
Rot. Bonds4

About 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide

5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide (PubChem CID 114891586) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
PubChem CID114891586
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCCN1CCC(N(C)c2ccc(Br)cc2C(N)=S)CC1
InChIInChI=1S/C15H22BrN3S/c1-3-19-8-6-12(7-9-19)18(2)14-5-4-11(16)10-13(14)15(17)20/h4-5,10,12H,3,6-9H2,1-2H3,(H2,17,20)
InChIKeyYBKZEWUVMQRQCI-UHFFFAOYSA-N
XLogP3.00
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarboximidamide
CID 114892967
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
4-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 55002690
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
5-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarboximidamide
CID 62494113
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
1-N-(1-ethylpiperidin-4-yl)-2-iodo-1-N-methylbenzene-1,4-diamine
CID 66093142
1-N-(1-ethylpiperidin-4-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 55004013
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide (CID 114891586) is 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide is CCN1CCC(N(C)c2ccc(Br)cc2C(N)=S)CC1.
What is the InChIKey of 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide?
The InChIKey is YBKZEWUVMQRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-3-19-8-6-12(7-9-19)18(2)14-5-4-11(16)10-13(14)15(17)20/h4-5,10,12H,3,6-9H2,1-2H3,(H2,17,20).
What are the key properties of 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide?
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide has a molecular weight of 356.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).