4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide

C13H16N2O2S — CID 833404

IUPAC4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-11-6-4-10(5-7-11)12(16)14-13(18)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16,18)
InChIKeySPMGLSORNOZWLX-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.81
Rot. Bonds2

About 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide

4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 833404) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID833404
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-11-6-4-10(5-7-11)12(16)14-13(18)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16,18)
InChIKeySPMGLSORNOZWLX-UHFFFAOYSA-N
XLogP1.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.81
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

4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
3-(4-methoxyphenyl)-N-(pyrrolidine-1-carbothioyl)prop-2-enamide
CID 920758
4-phenyl-N-(piperidine-1-carbothioyl)benzamide
CID 932770
methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
CID 17175572
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide (CID 833404) is 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCCC2)cc1.
What is the InChIKey of 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is SPMGLSORNOZWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-11-6-4-10(5-7-11)12(16)14-13(18)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16,18).
What are the key properties of 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 264.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 833404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).