ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate

C21H28N2O2S2 — CID 19676417

IUPACethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC(C)C(C)(C)C
InChIInChI=1S/C21H28N2O2S2/c1-6-25-19(24)17-13-16(12-15-10-8-7-9-11-15)27-18(17)23-20(26)22-14(2)21(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H2,22,23,26)
InChIKeyVZMQLAWSDUDMJU-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.24
Rot. Bonds6

About ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19676417) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19676417
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Nameethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC(C)C(C)(C)C
InChIInChI=1S/C21H28N2O2S2/c1-6-25-19(24)17-13-16(12-15-10-8-7-9-11-15)27-18(17)23-20(26)22-14(2)21(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H2,22,23,26)
InChIKeyVZMQLAWSDUDMJU-UHFFFAOYSA-N
XLogP5.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.24
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

ethyl 5-benzyl-2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204968
ethyl 5-benzyl-2-[(4-tert-butylbenzoyl)amino]thiophene-3-carboxylate
CID 46094725
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
CID 3470418

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate (CID 19676417) is ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC(C)C(C)(C)C.
What is the InChIKey of ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is VZMQLAWSDUDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-6-25-19(24)17-13-16(12-15-10-8-7-9-11-15)27-18(17)23-20(26)22-14(2)21(3,4)5/h7-11,13-14H,6,12H2,1-5H3,(H2,22,23,26).
What are the key properties of ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 404.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19676417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).