2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide

C19H21N3O4S2 — CID 2197543

IUPAC2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H21N3O4S2/c1-14-4-2-3-5-17(14)18(23)21-19(27)20-15-6-8-16(9-7-15)28(24,25)22-10-12-26-13-11-22/h2-9H,10-13H2,1H3,(H2,20,21,23,27)
InChIKeyUCBRIHORCMCFJD-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.14
Rot. Bonds4

About 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide

2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 2197543) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID2197543
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H21N3O4S2/c1-14-4-2-3-5-17(14)18(23)21-19(27)20-15-6-8-16(9-7-15)28(24,25)22-10-12-26-13-11-22/h2-9H,10-13H2,1H3,(H2,20,21,23,27)
InChIKeyUCBRIHORCMCFJD-UHFFFAOYSA-N
XLogP2.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide (CID 2197543) is 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is UCBRIHORCMCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-14-4-2-3-5-17(14)18(23)21-19(27)20-15-6-8-16(9-7-15)28(24,25)22-10-12-26-13-11-22/h2-9H,10-13H2,1H3,(H2,20,21,23,27).
What are the key properties of 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide?
2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 419.53 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2197543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).