2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide

C12H15BrN2S — CID 114882048

IUPAC2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2cccc(Br)c2C(N)=S)C1
InChIInChI=1S/C12H15BrN2S/c1-8-5-6-15(7-8)10-4-2-3-9(13)11(10)12(14)16/h2-4,8H,5-7H2,1H3,(H2,14,16)
InChIKeyNZSUDFXVJSJUMC-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.93
Rot. Bonds2

About 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide

2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 114882048) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID114882048
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CCN(c2cccc(Br)c2C(N)=S)C1
InChIInChI=1S/C12H15BrN2S/c1-8-5-6-15(7-8)10-4-2-3-9(13)11(10)12(14)16/h2-4,8H,5-7H2,1H3,(H2,14,16)
InChIKeyNZSUDFXVJSJUMC-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.93
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-(3-propylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882699
2-bromo-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114882760
2-(azetidin-1-yl)-6-bromobenzenecarbothioamide
CID 130547148
2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 114882091
2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
CID 114882193
methyl 1-(3-bromo-2-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 114882581
2-bromo-6-(2,3-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 114882310
2-(3-amino-4-methylpiperidin-1-yl)-6-bromobenzamide
CID 114884842
2-bromo-6-(2-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 114882512
1-[2-(aminomethyl)-3-bromophenyl]-3-methylpiperidin-4-ol
CID 114879806
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-bromobenzenecarbothioamide
CID 102726457
2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 28600850

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide (CID 114882048) is 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide is CC1CCN(c2cccc(Br)c2C(N)=S)C1.
What is the InChIKey of 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is NZSUDFXVJSJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-8-5-6-15(7-8)10-4-2-3-9(13)11(10)12(14)16/h2-4,8H,5-7H2,1H3,(H2,14,16).
What are the key properties of 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide?
2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 299.24 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-methylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114882048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).