ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H32N3O2S2+ — CID 2206945

IUPACethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-8-4-5-9-20(19)31-22(21)26-24(30)25-18-12-10-17(11-13-18)16-27-14-6-3-7-15-27/h10-13H,2-9,14-16H2,1H3,(H2,25,26,30)/p+1
InChIKeyPLAZXBDKTPGRDE-UHFFFAOYSA-O
MW458.67 g/mol
LogP4.18
Rot. Bonds6

About ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2206945) has the molecular formula C24H32N3O2S2+ and a molecular weight of 458.67 g/mol. Its IUPAC name is ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2206945
Molecular FormulaC24H32N3O2S2+
Molecular Weight458.67 g/mol
Exact Mass458.19
IUPAC Nameethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)sc2c1CCCC2
InChIInChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-8-4-5-9-20(19)31-22(21)26-24(30)25-18-12-10-17(11-13-18)16-27-14-6-3-7-15-27/h10-13H,2-9,14-16H2,1H3,(H2,25,26,30)/p+1
InChIKeyPLAZXBDKTPGRDE-UHFFFAOYSA-O
XLogP4.18
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.67
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-[[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680057
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19655476
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19675126
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-(thiophen-2-ylmethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19653590
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2206945) is ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PLAZXBDKTPGRDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-8-4-5-9-20(19)31-22(21)26-24(30)25-18-12-10-17(11-13-18)16-27-14-6-3-7-15-27/h10-13H,2-9,14-16H2,1H3,(H2,25,26,30)/p+1.
What are the key properties of ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 458.67 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2206945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).