ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate

C12H18N2O2S2 — CID 8000608

IUPACethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(C)C)cc1C
InChIInChI=1S/C12H18N2O2S2/c1-5-16-11(15)10-8(4)6-9(18-10)14-12(17)13-7(2)3/h6-7H,5H2,1-4H3,(H2,13,14,17)
InChIKeyRXTLMHVTKQFGHT-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.93
Rot. Bonds4

About ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate

ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 8000608) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID8000608
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Nameethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(C)C)cc1C
InChIInChI=1S/C12H18N2O2S2/c1-5-16-11(15)10-8(4)6-9(18-10)14-12(17)13-7(2)3/h6-7H,5H2,1-4H3,(H2,13,14,17)
InChIKeyRXTLMHVTKQFGHT-UHFFFAOYSA-N
XLogP2.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 2400615
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
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-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 2353845
ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
CID 78990945
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate (CID 8000608) is ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NC(C)C)cc1C.
What is the InChIKey of ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is RXTLMHVTKQFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-5-16-11(15)10-8(4)6-9(18-10)14-12(17)13-7(2)3/h6-7H,5H2,1-4H3,(H2,13,14,17).
What are the key properties of ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 286.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 8000608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).