2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide

C20H22N2O2S — CID 19628425

IUPAC2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(21-20(25)22-13-6-7-14-22)17-10-4-5-11-18(17)24-15-12-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,21,23,25)
InChIKeyBFSGDDUIWSKLMX-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.42
Rot. Bonds5

About 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide

2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 19628425) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID19628425
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(21-20(25)22-13-6-7-14-22)17-10-4-5-11-18(17)24-15-12-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,21,23,25)
InChIKeyBFSGDDUIWSKLMX-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.42
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-(2-phenylethoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 19628412
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4941482
N'-(2-chlorobenzoyl)-2-(2-phenylethoxy)benzohydrazide
CID 19628253
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-[bis(prop-2-enyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628456
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
ethyl 1-[(2-butoxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231052

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide (CID 19628425) is 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is BFSGDDUIWSKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(21-20(25)22-13-6-7-14-22)17-10-4-5-11-18(17)24-15-12-16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2,(H,21,23,25).
What are the key properties of 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide?
2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 354.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 19628425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).