ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate

C13H18N2O2S2 — CID 8626436

IUPACethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
SMILESC=C(C)CNC(=S)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C13H18N2O2S2/c1-5-17-12(16)11-9(4)6-10(19-11)15-13(18)14-7-8(2)3/h6H,2,5,7H2,1,3-4H3,(H2,14,15,18)
InChIKeyJQPFHTSPABUNGD-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.10
Rot. Bonds5

About ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate

ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 8626436) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID8626436
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Nameethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
SMILESC=C(C)CNC(=S)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C13H18N2O2S2/c1-5-17-12(16)11-9(4)6-10(19-11)15-13(18)14-7-8(2)3/h6H,2,5,7H2,1,3-4H3,(H2,14,15,18)
InChIKeyJQPFHTSPABUNGD-UHFFFAOYSA-N
XLogP3.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-(2-methylprop-2-enylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23761106
ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 2400615
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
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 5-[(5-chlorofuran-2-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 43406103
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-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate (CID 8626436) is ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate is C=C(C)CNC(=S)Nc1cc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is JQPFHTSPABUNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-5-17-12(16)11-9(4)6-10(19-11)15-13(18)14-7-8(2)3/h6H,2,5,7H2,1,3-4H3,(H2,14,15,18).
What are the key properties of ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 8626436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).