propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H24N2O2S2 — CID 166635408

IUPACpropyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C23H24N2O2S2/c1-2-14-27-22(26)20-17-11-5-6-13-19(17)29-21(20)25-23(28)24-18-12-7-9-15-8-3-4-10-16(15)18/h3-4,7-10,12H,2,5-6,11,13-14H2,1H3,(H2,24,25,28)
InChIKeyCPOOEJRFBYDPLZ-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.16
Rot. Bonds5

About propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 166635408) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID166635408
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Namepropyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2
InChIInChI=1S/C23H24N2O2S2/c1-2-14-27-22(26)20-17-11-5-6-13-19(17)29-21(20)25-23(28)24-18-12-7-9-15-8-3-4-10-16(15)18/h3-4,7-10,12H,2,5-6,11,13-14H2,1H3,(H2,24,25,28)
InChIKeyCPOOEJRFBYDPLZ-UHFFFAOYSA-N
XLogP6.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677701
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
propyl 2-[(4-phenylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5068860
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1048080
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079

Frequently Asked Questions

What is the IUPAC name of propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 166635408) is propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2.
What is the InChIKey of propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CPOOEJRFBYDPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-2-14-27-22(26)20-17-11-5-6-13-19(17)29-21(20)25-23(28)24-18-12-7-9-15-8-3-4-10-16(15)18/h3-4,7-10,12H,2,5-6,11,13-14H2,1H3,(H2,24,25,28).
What are the key properties of propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(naphthalen-1-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 166635408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).