ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate

C20H26N4O2S2 — CID 2957701

IUPACethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NN1CCN(C)CC1
InChIInChI=1S/C20H26N4O2S2/c1-3-26-19(25)17-14-16(13-15-7-5-4-6-8-15)28-18(17)21-20(27)22-24-11-9-23(2)10-12-24/h4-8,14H,3,9-13H2,1-2H3,(H2,21,22,27)
InChIKeyHLFKHSNLLAPKBK-UHFFFAOYSA-N
MW418.59 g/mol
LogP2.96
Rot. Bonds6

About ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2957701) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2957701
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Nameethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NN1CCN(C)CC1
InChIInChI=1S/C20H26N4O2S2/c1-3-26-19(25)17-14-16(13-15-7-5-4-6-8-15)28-18(17)21-20(27)22-24-11-9-23(2)10-12-24/h4-8,14H,3,9-13H2,1-2H3,(H2,21,22,27)
InChIKeyHLFKHSNLLAPKBK-UHFFFAOYSA-N
XLogP2.96
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.96
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

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-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
ethyl 5-benzyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 46094993
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
ethyl 5-benzyl-2-[[(5-bromofuran-2-carbonyl)amino]carbamothioylamino]thiophene-3-carboxylate
CID 3470418
ethyl 5-benzyl-2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204968
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate (CID 2957701) is ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NN1CCN(C)CC1.
What is the InChIKey of ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is HLFKHSNLLAPKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-3-26-19(25)17-14-16(13-15-7-5-4-6-8-15)28-18(17)21-20(27)22-24-11-9-23(2)10-12-24/h4-8,14H,3,9-13H2,1-2H3,(H2,21,22,27).
What are the key properties of ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 418.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2957701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).