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

C14H20BrN3S — CID 82804612

IUPAC3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCN1CCC(N(C)c2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C14H20BrN3S/c1-17-7-5-11(6-8-17)18(2)13-4-3-10(14(16)19)9-12(13)15/h3-4,9,11H,5-8H2,1-2H3,(H2,16,19)
InChIKeyMDVWNBOIBOWMRX-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.61
Rot. Bonds3

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

3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide (PubChem CID 82804612) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
PubChem CID82804612
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
SMILESCN1CCC(N(C)c2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C14H20BrN3S/c1-17-7-5-11(6-8-17)18(2)13-4-3-10(14(16)19)9-12(13)15/h3-4,9,11H,5-8H2,1-2H3,(H2,16,19)
InChIKeyMDVWNBOIBOWMRX-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide (CID 82804612) is 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide is CN1CCC(N(C)c2ccc(C(N)=S)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
The InChIKey is MDVWNBOIBOWMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-17-7-5-11(6-8-17)18(2)13-4-3-10(14(16)19)9-12(13)15/h3-4,9,11H,5-8H2,1-2H3,(H2,16,19).
What are the key properties of 3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide?
3-bromo-4-[methyl-(1-methylpiperidin-4-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-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).