methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H20F2N2O3S2 — CID 19711612

IUPACmethyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C)ccc2OC(F)F)sc2c1CCCC2
InChIInChI=1S/C19H20F2N2O3S2/c1-10-7-8-13(26-18(20)21)12(9-10)22-19(27)23-16-15(17(24)25-2)11-5-3-4-6-14(11)28-16/h7-9,18H,3-6H2,1-2H3,(H2,22,23,27)
InChIKeyDVGJJWXSYVZQLB-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.13
Rot. Bonds5

About methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19711612) has the molecular formula C19H20F2N2O3S2 and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19711612
Molecular FormulaC19H20F2N2O3S2
Molecular Weight426.51 g/mol
Exact Mass426.09
IUPAC Namemethyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cc(C)ccc2OC(F)F)sc2c1CCCC2
InChIInChI=1S/C19H20F2N2O3S2/c1-10-7-8-13(26-18(20)21)12(9-10)22-19(27)23-16-15(17(24)25-2)11-5-3-4-6-14(11)28-16/h7-9,18H,3-6H2,1-2H3,(H2,22,23,27)
InChIKeyDVGJJWXSYVZQLB-UHFFFAOYSA-N
XLogP5.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4513545
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649882
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840
methyl 2-[(2,4,6-trimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 718811
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648854
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19711612) is methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cc(C)ccc2OC(F)F)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DVGJJWXSYVZQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S2/c1-10-7-8-13(26-18(20)21)12(9-10)22-19(27)23-16-15(17(24)25-2)11-5-3-4-6-14(11)28-16/h7-9,18H,3-6H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19711612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).