methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate

C21H25N3O3S2 — CID 3642413

IUPACmethyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C
InChIInChI=1S/C21H25N3O3S2/c1-11-15(10-22)18(29-17(11)19(26)27-2)24-20(28)23-16(25)9-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-14H,3-9H2,1-2H3,(H2,23,24,25,28)
InChIKeyFXCRYIFUJBJMCN-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.13
Rot. Bonds4

About methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 3642413) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID3642413
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Namemethyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C
InChIInChI=1S/C21H25N3O3S2/c1-11-15(10-22)18(29-17(11)19(26)27-2)24-20(28)23-16(25)9-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-14H,3-9H2,1-2H3,(H2,23,24,25,28)
InChIKeyFXCRYIFUJBJMCN-UHFFFAOYSA-N
XLogP4.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
dimethyl 5-[1-(1-adamantyl)ethylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19651652
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525
methyl 4-cyano-3-methyl-5-[(2-naphthalen-1-ylacetyl)amino]thiophene-2-carboxylate
CID 44918890
propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 4578142

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate (CID 3642413) is methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C.
What is the InChIKey of methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is FXCRYIFUJBJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-11-15(10-22)18(29-17(11)19(26)27-2)24-20(28)23-16(25)9-21-6-12-3-13(7-21)5-14(4-12)8-21/h12-14H,3-9H2,1-2H3,(H2,23,24,25,28).
What are the key properties of methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(1-adamantyl)acetyl]carbamothioylamino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 3642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).