methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate

C16H24N3O3S+ — CID 8659740

IUPACmethyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C16H23N3O3S/c1-12-3-4-13(15(20)21-2)11-14(12)18-16(23)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10H2,1-2H3,(H2,17,18,23)/p+1
InChIKeyQQIVPSJDGKZMCW-UHFFFAOYSA-O
MW338.45 g/mol
LogP-0.02
Rot. Bonds5

About methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate

methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate (PubChem CID 8659740) has the molecular formula C16H24N3O3S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
PubChem CID8659740
Molecular FormulaC16H24N3O3S+
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Namemethyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NCC[NH+]2CCOCC2)c1
InChIInChI=1S/C16H23N3O3S/c1-12-3-4-13(15(20)21-2)11-14(12)18-16(23)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10H2,1-2H3,(H2,17,18,23)/p+1
InChIKeyQQIVPSJDGKZMCW-UHFFFAOYSA-O
XLogP-0.02
TPSA64.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate (CID 8659740) is methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate is COC(=O)c1ccc(C)c(NC(=S)NCC[NH+]2CCOCC2)c1.
What is the InChIKey of methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate?
The InChIKey is QQIVPSJDGKZMCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O3S/c1-12-3-4-13(15(20)21-2)11-14(12)18-16(23)17-5-6-19-7-9-22-10-8-19/h3-4,11H,5-10H2,1-2H3,(H2,17,18,23)/p+1.
What are the key properties of methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate?
methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate has a molecular weight of 338.45 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)benzoate is sourced from PubChem (CID 8659740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).