methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C16H20N4O2S2 — CID 2207742

IUPACmethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2nc(C)cc(C)n2)c1C(=O)OC
InChIInChI=1S/C16H20N4O2S2/c1-6-11-10(4)24-13(12(11)14(21)22-5)19-16(23)20-15-17-8(2)7-9(3)18-15/h7H,6H2,1-5H3,(H2,17,18,19,20,23)
InChIKeyDSEPPZYBGDBBPB-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 2207742) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID2207742
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC Namemethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2nc(C)cc(C)n2)c1C(=O)OC
InChIInChI=1S/C16H20N4O2S2/c1-6-11-10(4)24-13(12(11)14(21)22-5)19-16(23)20-15-17-8(2)7-9(3)18-15/h7H,6H2,1-5H3,(H2,17,18,19,20,23)
InChIKeyDSEPPZYBGDBBPB-UHFFFAOYSA-N
XLogP3.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 2207742) is methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2nc(C)cc(C)n2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is DSEPPZYBGDBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-6-11-10(4)24-13(12(11)14(21)22-5)19-16(23)20-15-17-8(2)7-9(3)18-15/h7H,6H2,1-5H3,(H2,17,18,19,20,23).
What are the key properties of methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 364.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).