methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C21H29N3O3S2 — CID 19651567

IUPACmethyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H29N3O3S2/c1-11-15(19(26)27-4)17(29-16(11)18(25)24(2)3)22-20(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14H,5-10H2,1-4H3,(H2,22,23,28)
InChIKeyUTOQPHCONCNEAN-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19651567) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19651567
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Namemethyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H29N3O3S2/c1-11-15(19(26)27-4)17(29-16(11)18(25)24(2)3)22-20(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14H,5-10H2,1-4H3,(H2,22,23,28)
InChIKeyUTOQPHCONCNEAN-UHFFFAOYSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.80
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

methyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651650
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 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
dimethyl 5-[1-(1-adamantyl)ethylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19651652
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149
methyl 2-[(2,2-dichloroacetyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4205086
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22200488
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19649506
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19651567) is methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is UTOQPHCONCNEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-11-15(19(26)27-4)17(29-16(11)18(25)24(2)3)22-20(28)23-21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14H,5-10H2,1-4H3,(H2,22,23,28).
What are the key properties of methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 435.62 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19651567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).