methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C23H33N3O3S2 — CID 19651650

IUPACmethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H33N3O3S2/c1-12-17(21(28)29-5)19(31-18(12)20(27)26(3)4)25-22(30)24-13(2)23-9-14-6-15(10-23)8-16(7-14)11-23/h13-16H,6-11H2,1-5H3,(H2,24,25,30)
InChIKeyJUNMMTOYDILPRS-UHFFFAOYSA-N
MW463.67 g/mol
LogP4.44
Rot. Bonds5

About methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19651650) has the molecular formula C23H33N3O3S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19651650
Molecular FormulaC23H33N3O3S2
Molecular Weight463.67 g/mol
Exact Mass463.20
IUPAC Namemethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H33N3O3S2/c1-12-17(21(28)29-5)19(31-18(12)20(27)26(3)4)25-22(30)24-13(2)23-9-14-6-15(10-23)8-16(7-14)11-23/h13-16H,6-11H2,1-5H3,(H2,24,25,30)
InChIKeyJUNMMTOYDILPRS-UHFFFAOYSA-N
XLogP4.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[1-(1-adamantyl)ethylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19651652
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211430
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204568
methyl 5-(diethylcarbamoyl)-4-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 2954101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19651650) is methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(C)C23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is JUNMMTOYDILPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S2/c1-12-17(21(28)29-5)19(31-18(12)20(27)26(3)4)25-22(30)24-13(2)23-9-14-6-15(10-23)8-16(7-14)11-23/h13-16H,6-11H2,1-5H3,(H2,24,25,30).
What are the key properties of methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 463.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).