4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide

C15H20N2O2S — CID 64597300

IUPAC4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
SMILESCOCC1CCN(C(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C15H20N2O2S/c1-19-10-12-6-7-17(9-12)14(18)8-11-2-4-13(5-3-11)15(16)20/h2-5,12H,6-10H2,1H3,(H2,16,20)
InChIKeyKXNISASJEXPIHJ-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.36
Rot. Bonds5

About 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide

4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide (PubChem CID 64597300) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
PubChem CID64597300
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
SMILESCOCC1CCN(C(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C15H20N2O2S/c1-19-10-12-6-7-17(9-12)14(18)8-11-2-4-13(5-3-11)15(16)20/h2-5,12H,6-10H2,1H3,(H2,16,20)
InChIKeyKXNISASJEXPIHJ-UHFFFAOYSA-N
XLogP1.36
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.36
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

2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63619801
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[6-(methoxymethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110252960
6-[4-(methoxymethyl)piperidine-1-carbonyl]pyridine-3-carbothioamide
CID 63980352
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 63590867

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide (CID 64597300) is 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide is COCC1CCN(C(=O)Cc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide?
The InChIKey is KXNISASJEXPIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-19-10-12-6-7-17(9-12)14(18)8-11-2-4-13(5-3-11)15(16)20/h2-5,12H,6-10H2,1H3,(H2,16,20).
What are the key properties of 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide?
4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide has a molecular weight of 292.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 64597300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).