2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide

C14H19BrN2S — CID 114882310

IUPAC2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN(c2cccc(Br)c2C(N)=S)C1C
InChIInChI=1S/C14H19BrN2S/c1-9-5-4-8-17(10(9)2)12-7-3-6-11(15)13(12)14(16)18/h3,6-7,9-10H,4-5,8H2,1-2H3,(H2,16,18)
InChIKeyHUZRTSHMFNKMFW-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.71
Rot. Bonds2

About 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide

2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 114882310) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
PubChem CID114882310
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN(c2cccc(Br)c2C(N)=S)C1C
InChIInChI=1S/C14H19BrN2S/c1-9-5-4-8-17(10(9)2)12-7-3-6-11(15)13(12)14(16)18/h3,6-7,9-10H,4-5,8H2,1-2H3,(H2,16,18)
InChIKeyHUZRTSHMFNKMFW-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882048
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 114882091
2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114882760
4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 62123242
2-bromo-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzenecarboximidamide
CID 114883859
2-bromo-6-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
methyl 1-(3-bromo-2-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 114882581
2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
CID 114882193

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide (CID 114882310) is 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide is CC1CCCN(c2cccc(Br)c2C(N)=S)C1C.
What is the InChIKey of 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is HUZRTSHMFNKMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-9-5-4-8-17(10(9)2)12-7-3-6-11(15)13(12)14(16)18/h3,6-7,9-10H,4-5,8H2,1-2H3,(H2,16,18).
What are the key properties of 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide?
2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 327.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114882310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).