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

C19H21N3OS — CID 888832

IUPAC2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C19H21N3OS/c1-14-8-2-3-9-15(14)18(23)21-19(24)20-16-10-4-5-11-17(16)22-12-6-7-13-22/h2-5,8-11H,6-7,12-13H2,1H3,(H2,20,21,23,24)
InChIKeyVYKOHUKSEGQDIZ-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.72
Rot. Bonds3

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

2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (PubChem CID 888832) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
PubChem CID888832
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C19H21N3OS/c1-14-8-2-3-9-15(14)18(23)21-19(24)20-16-10-4-5-11-17(16)22-12-6-7-13-22/h2-5,8-11H,6-7,12-13H2,1H3,(H2,20,21,23,24)
InChIKeyVYKOHUKSEGQDIZ-UHFFFAOYSA-N
XLogP3.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
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-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide (CID 888832) is 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1.
What is the InChIKey of 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
The InChIKey is VYKOHUKSEGQDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14-8-2-3-9-15(14)18(23)21-19(24)20-16-10-4-5-11-17(16)22-12-6-7-13-22/h2-5,8-11H,6-7,12-13H2,1H3,(H2,20,21,23,24).
What are the key properties of 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide?
2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide has a molecular weight of 339.46 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 888832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).