methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C17H17ClF2N2O3S2 — CID 2211597

IUPACmethyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)c1C(=O)OC
InChIInChI=1S/C17H17ClF2N2O3S2/c1-4-10-8(2)27-14(13(10)15(23)24-3)22-17(26)21-9-5-6-12(11(18)7-9)25-16(19)20/h5-7,16H,4H2,1-3H3,(H2,21,22,26)
InChIKeyCOMYDVCLKXEKAY-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.47
Rot. Bonds6

About methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 2211597) has the molecular formula C17H17ClF2N2O3S2 and a molecular weight of 434.92 g/mol. Its IUPAC name is methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID2211597
Molecular FormulaC17H17ClF2N2O3S2
Molecular Weight434.92 g/mol
Exact Mass434.03
IUPAC Namemethyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)c1C(=O)OC
InChIInChI=1S/C17H17ClF2N2O3S2/c1-4-10-8(2)27-14(13(10)15(23)24-3)22-17(26)21-9-5-6-12(11(18)7-9)25-16(19)20/h5-7,16H,4H2,1-3H3,(H2,21,22,26)
InChIKeyCOMYDVCLKXEKAY-UHFFFAOYSA-N
XLogP5.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5186933
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
methyl 2-[[4-(1-adamantylsulfamoyl)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19679153
ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 7943805
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 2211597) is methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)c1C(=O)OC.
What is the InChIKey of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is COMYDVCLKXEKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O3S2/c1-4-10-8(2)27-14(13(10)15(23)24-3)22-17(26)21-9-5-6-12(11(18)7-9)25-16(19)20/h5-7,16H,4H2,1-3H3,(H2,21,22,26).
What are the key properties of methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2211597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).