ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

C23H28N2O2S2 — CID 19650291

IUPACethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCC2=CCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H28N2O2S2/c1-3-27-22(26)20-19(18-12-8-5-9-13-18)16(2)29-21(20)25-23(28)24-15-14-17-10-6-4-7-11-17/h5,8-10,12-13H,3-4,6-7,11,14-15H2,1-2H3,(H2,24,25,28)
InChIKeyDJKYUOYYKNGNQS-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.08
Rot. Bonds7

About ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19650291) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19650291
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC Nameethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCC2=CCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C23H28N2O2S2/c1-3-27-22(26)20-19(18-12-8-5-9-13-18)16(2)29-21(20)25-23(28)24-15-14-17-10-6-4-7-11-17/h5,8-10,12-13H,3-4,6-7,11,14-15H2,1-2H3,(H2,24,25,28)
InChIKeyDJKYUOYYKNGNQS-UHFFFAOYSA-N
XLogP6.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907
ethyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652032
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
methyl 5-benzyl-2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19650287
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2210109
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19650291) is ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NCCC2=CCCCC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is DJKYUOYYKNGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S2/c1-3-27-22(26)20-19(18-12-8-5-9-13-18)16(2)29-21(20)25-23(28)24-15-14-17-10-6-4-7-11-17/h5,8-10,12-13H,3-4,6-7,11,14-15H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 428.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19650291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).