2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide

C15H22N3O2S+ — CID 7349244

IUPAC2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
SMILESCc1ccccc1C(=O)NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C15H21N3O2S/c1-12-4-2-3-5-13(12)14(19)17-15(21)16-6-7-18-8-10-20-11-9-18/h2-5H,6-11H2,1H3,(H2,16,17,19,21)/p+1
InChIKeySSGWXJMFZLUGSD-UHFFFAOYSA-O
MW308.43 g/mol
LogP-0.49
Rot. Bonds4

About 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide

2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide (PubChem CID 7349244) has the molecular formula C15H22N3O2S+ and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
PubChem CID7349244
Molecular FormulaC15H22N3O2S+
Molecular Weight308.43 g/mol
Exact Mass308.14
IUPAC Name2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
SMILESCc1ccccc1C(=O)NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C15H21N3O2S/c1-12-4-2-3-5-13(12)14(19)17-15(21)16-6-7-18-8-10-20-11-9-18/h2-5H,6-11H2,1H3,(H2,16,17,19,21)/p+1
InChIKeySSGWXJMFZLUGSD-UHFFFAOYSA-O
XLogP-0.49
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide chloride
CID 43834667
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8669415
N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 7270325
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)oxamide
CID 2291522
2-methyl-N-(2-morpholin-4-ium-4-ylethyl)quinoline-4-carboxamide
CID 2105530
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
N-(2-morpholin-4-ium-4-ylethyl)furan-2-carboxamide
CID 7720034

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide?
The IUPAC name of 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide (CID 7349244) is 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide.
What is the SMILES notation for 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide?
The canonical SMILES for 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide is Cc1ccccc1C(=O)NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide?
The InChIKey is SSGWXJMFZLUGSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O2S/c1-12-4-2-3-5-13(12)14(19)17-15(21)16-6-7-18-8-10-20-11-9-18/h2-5H,6-11H2,1H3,(H2,16,17,19,21)/p+1.
What are the key properties of 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide?
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide has a molecular weight of 308.43 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide is sourced from PubChem (CID 7349244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).