5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide

C13H18BrN3S — CID 114891394

IUPAC5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(CNc2ccc(Br)cc2C(N)=S)C1
InChIInChI=1S/C13H18BrN3S/c1-17-5-4-9(8-17)7-16-12-3-2-10(14)6-11(12)13(15)18/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyCJSJDGOKYRYJHC-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.45
Rot. Bonds4

About 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide

5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide (PubChem CID 114891394) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
PubChem CID114891394
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(CNc2ccc(Br)cc2C(N)=S)C1
InChIInChI=1S/C13H18BrN3S/c1-17-5-4-9(8-17)7-16-12-3-2-10(14)6-11(12)13(15)18/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyCJSJDGOKYRYJHC-UHFFFAOYSA-N
XLogP2.45
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832
3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 63088945
5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
CID 112741320
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 107539976
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515863
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
CID 114891372
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide (CID 114891394) is 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide is CN1CCC(CNc2ccc(Br)cc2C(N)=S)C1.
What is the InChIKey of 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is CJSJDGOKYRYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-17-5-4-9(8-17)7-16-12-3-2-10(14)6-11(12)13(15)18/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18).
What are the key properties of 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 328.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).