2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide

C14H20BrN3S — CID 107277995

IUPAC2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(Br)c2)CC1N(C)C
InChIInChI=1S/C14H20BrN3S/c1-9-7-18(8-13(9)17(2)3)10-4-5-11(14(16)19)12(15)6-10/h4-6,9,13H,7-8H2,1-3H3,(H2,16,19)
InChIKeyJCOALXHQHZALOI-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.47
Rot. Bonds3

About 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide

2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 107277995) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
PubChem CID107277995
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
SMILESCC1CN(c2ccc(C(N)=S)c(Br)c2)CC1N(C)C
InChIInChI=1S/C14H20BrN3S/c1-9-7-18(8-13(9)17(2)3)10-4-5-11(14(16)19)12(15)6-10/h4-6,9,13H,7-8H2,1-3H3,(H2,16,19)
InChIKeyJCOALXHQHZALOI-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-bromo-4-carbamothioylphenyl)-4-methylpyrrolidine-3-carboxylate
CID 107277975
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-[3-(diethylamino)pyrrolidin-1-yl]benzenecarbothioamide
CID 107277787
2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide
CID 81465237
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-(2,5-dimethylmorpholin-4-yl)benzenecarbothioamide
CID 107277380
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
1-(4-amino-3-methoxyphenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465021
1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465268
2-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 107277789

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide (CID 107277995) is 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide is CC1CN(c2ccc(C(N)=S)c(Br)c2)CC1N(C)C.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is JCOALXHQHZALOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-9-7-18(8-13(9)17(2)3)10-4-5-11(14(16)19)12(15)6-10/h4-6,9,13H,7-8H2,1-3H3,(H2,16,19).
What are the key properties of 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide?
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107277995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).