methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H14F6N2O2S2 — CID 19649274

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c1CCC2
InChIInChI=1S/C18H14F6N2O2S2/c1-28-15(27)13-11-3-2-4-12(11)30-14(13)26-16(29)25-10-6-8(17(19,20)21)5-9(7-10)18(22,23)24/h5-7H,2-4H2,1H3,(H2,25,26,29)
InChIKeyKMUPYJSGUSMUKV-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.87
Rot. Bonds3

About methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19649274) has the molecular formula C18H14F6N2O2S2 and a molecular weight of 468.44 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19649274
Molecular FormulaC18H14F6N2O2S2
Molecular Weight468.44 g/mol
Exact Mass468.04
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c1CCC2
InChIInChI=1S/C18H14F6N2O2S2/c1-28-15(27)13-11-3-2-4-12(11)30-14(13)26-16(29)25-10-6-8(17(19,20)21)5-9(7-10)18(22,23)24/h5-7H,2-4H2,1H3,(H2,25,26,29)
InChIKeyKMUPYJSGUSMUKV-UHFFFAOYSA-N
XLogP5.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19676668
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3301608
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
methyl 2-[[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678276
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680277
methyl 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17300481
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19649274) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KMUPYJSGUSMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O2S2/c1-28-15(27)13-11-3-2-4-12(11)30-14(13)26-16(29)25-10-6-8(17(19,20)21)5-9(7-10)18(22,23)24/h5-7H,2-4H2,1H3,(H2,25,26,29).
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19649274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).