methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate

C20H22N4O2S2 — CID 3290629

IUPACmethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCn1ncc(CNC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c1C
InChIInChI=1S/C20H22N4O2S2/c1-4-24-13(2)15(12-22-24)11-21-20(27)23-18-16(19(25)26-3)10-17(28-18)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H2,21,23,27)
InChIKeyIIPPLNXOHMDQNS-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.21
Rot. Bonds6

About methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 3290629) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID3290629
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCCn1ncc(CNC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c1C
InChIInChI=1S/C20H22N4O2S2/c1-4-24-13(2)15(12-22-24)11-21-20(27)23-18-16(19(25)26-3)10-17(28-18)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H2,21,23,27)
InChIKeyIIPPLNXOHMDQNS-UHFFFAOYSA-N
XLogP4.21
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.21
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

methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19676957
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19651799
methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19679406
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-ethylphenyl)thiourea
CID 19325073
methyl 2-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 17375684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 3290629) is methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate is CCn1ncc(CNC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c1C.
What is the InChIKey of methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is IIPPLNXOHMDQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-4-24-13(2)15(12-22-24)11-21-20(27)23-18-16(19(25)26-3)10-17(28-18)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H2,21,23,27).
What are the key properties of methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 414.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3290629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).