2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide

C15H23N3OS — CID 63164009

IUPAC2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
SMILESCN(C)C1CCN(CCOc2ccccc2C(N)=S)C1
InChIInChI=1S/C15H23N3OS/c1-17(2)12-7-8-18(11-12)9-10-19-14-6-4-3-5-13(14)15(16)20/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeySRWLCNQWBVGIFQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.34
Rot. Bonds6

About 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide

2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide (PubChem CID 63164009) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
PubChem CID63164009
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
SMILESCN(C)C1CCN(CCOc2ccccc2C(N)=S)C1
InChIInChI=1S/C15H23N3OS/c1-17(2)12-7-8-18(11-12)9-10-19-14-6-4-3-5-13(14)15(16)20/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeySRWLCNQWBVGIFQ-UHFFFAOYSA-N
XLogP1.34
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzoate
CID 146418738
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide
CID 83227479
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
2-[3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
CID 82737803
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide (CID 63164009) is 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide is CN(C)C1CCN(CCOc2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide?
The InChIKey is SRWLCNQWBVGIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-17(2)12-7-8-18(11-12)9-10-19-14-6-4-3-5-13(14)15(16)20/h3-6,12H,7-11H2,1-2H3,(H2,16,20).
What are the key properties of 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide?
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide has a molecular weight of 293.44 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63164009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).