methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate

C17H20N2O2S2 — CID 17269525

IUPACmethyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
SMILESCCC(C)NC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C17H20N2O2S2/c1-4-11(2)18-17(22)19-15-13(16(20)21-3)10-14(23-15)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,18,19,22)
InChIKeyPUZWTXSSQIQMEW-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.29
Rot. Bonds5

About methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate

methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 17269525) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
PubChem CID17269525
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Namemethyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
SMILESCCC(C)NC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC
InChIInChI=1S/C17H20N2O2S2/c1-4-11(2)18-17(22)19-15-13(16(20)21-3)10-14(23-15)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,18,19,22)
InChIKeyPUZWTXSSQIQMEW-UHFFFAOYSA-N
XLogP4.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.29
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

methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19651799
methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
ethyl 2-[1-(3,4-dimethylphenyl)ethylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19675035
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate (CID 17269525) is methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate is CCC(C)NC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is PUZWTXSSQIQMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-11(2)18-17(22)19-15-13(16(20)21-3)10-14(23-15)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,18,19,22).
What are the key properties of methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17269525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).