3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

C19H21N3O2S — CID 1304083

IUPAC3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1
InChIInChI=1S/C19H21N3O2S/c1-24-15-8-6-7-14(13-15)18(23)21-19(25)20-16-9-2-3-10-17(16)22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12H2,1H3,(H2,20,21,23,25)
InChIKeyYQJXMBLPZUBEAU-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.42
Rot. Bonds4

About 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide

3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 1304083) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID1304083
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1
InChIInChI=1S/C19H21N3O2S/c1-24-15-8-6-7-14(13-15)18(23)21-19(25)20-16-9-2-3-10-17(16)22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12H2,1H3,(H2,20,21,23,25)
InChIKeyYQJXMBLPZUBEAU-UHFFFAOYSA-N
XLogP3.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-Carbamoylmethyl-4-oxo-3-phenyl-2-thioxo-imidazolidin-1-yl)-3-methoxy-benzamide
CID 3724414
3-Methoxy-N-[2-(4-p-tolyl-piperazin-1-yl)-ethyl]-benzamide
CID 11131951
N-benzoyl-4-(4-methoxyphenyl)-1-piperazinecarboxamide
CID 701195
N-[ethyl(phenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833540
3-butoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 1619779
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-methoxybenzamide
CID 2988057
N-[5-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
CID 2949994
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
3-Methoxy-N-(4-(pyrrolidin-1-yl)phenyl)benzamide
CID 1121741
3-methoxy-N-({4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl}carbonothioyl)benzamide
CID 2898999
1-(1-(3-methoxy-4-methylbenzoyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 44443435
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-methoxybenzamide
CID 44577643

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 1304083) is 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCCC2)c1.
What is the InChIKey of 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is YQJXMBLPZUBEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-15-8-6-7-14(13-15)18(23)21-19(25)20-16-9-2-3-10-17(16)22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12H2,1H3,(H2,20,21,23,25).
What are the key properties of 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1304083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).