ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate

C13H21N3O2S2 — CID 8626438

IUPACethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCCN(C)C)cc1C
InChIInChI=1S/C13H21N3O2S2/c1-5-18-12(17)11-9(2)8-10(20-11)15-13(19)14-6-7-16(3)4/h8H,5-7H2,1-4H3,(H2,14,15,19)
InChIKeyXRJSXNKJXVAOAA-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.08
Rot. Bonds6

About ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate

ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate (PubChem CID 8626438) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
PubChem CID8626438
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Nameethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCCN(C)C)cc1C
InChIInChI=1S/C13H21N3O2S2/c1-5-18-12(17)11-9(2)8-10(20-11)15-13(19)14-6-7-16(3)4/h8H,5-7H2,1-4H3,(H2,14,15,19)
InChIKeyXRJSXNKJXVAOAA-UHFFFAOYSA-N
XLogP2.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.08
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

ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 2400615
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
CID 2448719
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 5-(ethylsulfonylamino)-3-methylthiophene-2-carboxylate
CID 43406404

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate (CID 8626438) is ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NCCN(C)C)cc1C.
What is the InChIKey of ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is XRJSXNKJXVAOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-5-18-12(17)11-9(2)8-10(20-11)15-13(19)14-6-7-16(3)4/h8H,5-7H2,1-4H3,(H2,14,15,19).
What are the key properties of ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate?
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 8626438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).