N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide

C17H27N4O2S+ — CID 8790841

IUPACN-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C17H26N4O2S/c1-13-4-3-5-14(2)16(13)20-15(22)12-19-17(24)18-6-7-21-8-10-23-11-9-21/h3-5H,6-12H2,1-2H3,(H,20,22)(H2,18,19,24)/p+1
InChIKeyJVHXRFOFXXNGBN-UHFFFAOYSA-O
MW351.50 g/mol
LogP-0.38
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide

N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide (PubChem CID 8790841) has the molecular formula C17H27N4O2S+ and a molecular weight of 351.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
PubChem CID8790841
Molecular FormulaC17H27N4O2S+
Molecular Weight351.50 g/mol
Exact Mass351.18
IUPAC NameN-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C17H26N4O2S/c1-13-4-3-5-14(2)16(13)20-15(22)12-19-17(24)18-6-7-21-8-10-23-11-9-21/h3-5H,6-12H2,1-2H3,(H,20,22)(H2,18,19,24)/p+1
InChIKeyJVHXRFOFXXNGBN-UHFFFAOYSA-O
XLogP-0.38
TPSA66.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)oxamide
CID 2291522
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
2-[2-(dimethylamino)ethylcarbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790877
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
CID 8659740
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
2-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide chloride
CID 43834667
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide (CID 8790841) is N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide is Cc1cccc(C)c1NC(=O)CNC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide?
The InChIKey is JVHXRFOFXXNGBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O2S/c1-13-4-3-5-14(2)16(13)20-15(22)12-19-17(24)18-6-7-21-8-10-23-11-9-21/h3-5H,6-12H2,1-2H3,(H,20,22)(H2,18,19,24)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide?
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide has a molecular weight of 351.50 g/mol, XLogP of -0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide is sourced from PubChem (CID 8790841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).