methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate

C18H16N2O2S3 — CID 19653591

IUPACmethyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1cccs1
InChIInChI=1S/C18H16N2O2S3/c1-22-17(21)14-10-15(12-6-3-2-4-7-12)25-16(14)20-18(23)19-11-13-8-5-9-24-13/h2-10H,11H2,1H3,(H2,19,20,23)
InChIKeyPIPMKZOVEMTACR-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.75
Rot. Bonds5

About methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19653591) has the molecular formula C18H16N2O2S3 and a molecular weight of 388.54 g/mol. Its IUPAC name is methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19653591
Molecular FormulaC18H16N2O2S3
Molecular Weight388.54 g/mol
Exact Mass388.04
IUPAC Namemethyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1cccs1
InChIInChI=1S/C18H16N2O2S3/c1-22-17(21)14-10-15(12-6-3-2-4-7-12)25-16(14)20-18(23)19-11-13-8-5-9-24-13/h2-10H,11H2,1H3,(H2,19,20,23)
InChIKeyPIPMKZOVEMTACR-UHFFFAOYSA-N
XLogP4.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.75
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

methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588419
methyl 2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588420
methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19651799
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate (CID 19653591) is methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1cccs1.
What is the InChIKey of methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is PIPMKZOVEMTACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S3/c1-22-17(21)14-10-15(12-6-3-2-4-7-12)25-16(14)20-18(23)19-11-13-8-5-9-24-13/h2-10H,11H2,1H3,(H2,19,20,23).
What are the key properties of methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 388.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).