methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate

C15H21N3O4S2 — CID 19653726

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C15H21N3O4S2/c1-9-10(14(20)21-4)12(24-11(9)13(19)17(2)3)16-15(23)18-5-7-22-8-6-18/h5-8H2,1-4H3,(H,16,23)
InChIKeyNEAAFBOEWJDPEI-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.57
Rot. Bonds3

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate (PubChem CID 19653726) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
PubChem CID19653726
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C15H21N3O4S2/c1-9-10(14(20)21-4)12(24-11(9)13(19)17(2)3)16-15(23)18-5-7-22-8-6-18/h5-8H2,1-4H3,(H,16,23)
InChIKeyNEAAFBOEWJDPEI-UHFFFAOYSA-N
XLogP1.57
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
methyl 2-(cyclohexanecarbonylamino)-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 2231943
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 26864304
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130857
methyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130849
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate (CID 19653726) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCOCC2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
The InChIKey is NEAAFBOEWJDPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-9-10(14(20)21-4)12(24-11(9)13(19)17(2)3)16-15(23)18-5-7-22-8-6-18/h5-8H2,1-4H3,(H,16,23).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19653726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).