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

C14H18N2O2S — CID 4948914

IUPAC4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O2S/c1-2-18-12-7-5-11(6-8-12)13(17)15-14(19)16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,17,19)
InChIKeyNAINJNHPFUOZMF-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.20
Rot. Bonds3

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

4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 4948914) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID4948914
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H18N2O2S/c1-2-18-12-7-5-11(6-8-12)13(17)15-14(19)16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,17,19)
InChIKeyNAINJNHPFUOZMF-UHFFFAOYSA-N
XLogP2.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.20
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

N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227391
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668
4-butan-2-yloxy-N-(morpholine-4-carbothioyl)benzamide
CID 17141521

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide (CID 4948914) is 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide is CCOc1ccc(C(=O)NC(=S)N2CCCC2)cc1.
What is the InChIKey of 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is NAINJNHPFUOZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-18-12-7-5-11(6-8-12)13(17)15-14(19)16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,17,19).
What are the key properties of 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 278.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 4948914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).