2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide

C14H18BrN3OS — CID 114882691

IUPAC2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NCCC(=O)N1CCCC1
InChIInChI=1S/C14H18BrN3OS/c15-10-4-3-5-11(13(10)14(16)20)17-7-6-12(19)18-8-1-2-9-18/h3-5,17H,1-2,6-9H2,(H2,16,20)
InChIKeyUDXLMSCMUMUFCZ-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.51
Rot. Bonds5

About 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide

2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide (PubChem CID 114882691) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
PubChem CID114882691
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NCCC(=O)N1CCCC1
InChIInChI=1S/C14H18BrN3OS/c15-10-4-3-5-11(13(10)14(16)20)17-7-6-12(19)18-8-1-2-9-18/h3-5,17H,1-2,6-9H2,(H2,16,20)
InChIKeyUDXLMSCMUMUFCZ-UHFFFAOYSA-N
XLogP2.51
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.51
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

2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
3-[(3-bromo-4-pyridinyl)amino]-1-piperidin-1-ylpropan-1-one
CID 104777246
1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
CID 103721440
2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 114882588
3-(2,6-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013917
3-(2,6-difluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013409
2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
CID 114884984
1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109033510
2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
CID 114882671

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide (CID 114882691) is 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide is NC(=S)c1c(Br)cccc1NCCC(=O)N1CCCC1.
What is the InChIKey of 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The InChIKey is UDXLMSCMUMUFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c15-10-4-3-5-11(13(10)14(16)20)17-7-6-12(19)18-8-1-2-9-18/h3-5,17H,1-2,6-9H2,(H2,16,20).
What are the key properties of 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide has a molecular weight of 356.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114882691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).