2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

C14H18N2O2S — CID 54882490

IUPAC2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1CCCN1C(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C14H18N2O2S/c1-10-5-4-8-16(10)13(17)9-18-12-7-3-2-6-11(12)14(15)19/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,19)
InChIKeyJGYGHRSNQXOJFN-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide

2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (PubChem CID 54882490) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
PubChem CID54882490
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1CCCN1C(=O)COc1ccccc1C(N)=S
InChIInChI=1S/C14H18N2O2S/c1-10-5-4-8-16(10)13(17)9-18-12-7-3-2-6-11(12)14(15)19/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,19)
InChIKeyJGYGHRSNQXOJFN-UHFFFAOYSA-N
XLogP1.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide (CID 54882490) is 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is CC1CCCN1C(=O)COc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is JGYGHRSNQXOJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-5-4-8-16(10)13(17)9-18-12-7-3-2-6-11(12)14(15)19/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,19).
What are the key properties of 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide?
2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 278.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 54882490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).