ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate

C29H33Cl2F4N7O4S — CID 159665251

IUPACethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CNc1c(N)cccc1N.CCOC(=O)C(F)(F)CNc1c(N)cccc1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2F2N4O2S.C11H15F2N3O2/c1-2-28-16(27)18(21,22)9-24-15-12(23)4-3-5-14(15)26-17(29)25-13-7-6-10(19)8-11(13)20;1-2-18-10(17)11(12,13)6-16-9-7(14)4-3-5-8(9)15/h3-8,24H,2,9,23H2,1H3,(H2,25,26,29);3-5,16H,2,6,14-15H2,1H3
InChIKeyMTIAXIISBOTBHB-UHFFFAOYSA-N
MW722.59 g/mol
LogP6.46
Rot. Bonds12

About ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate

ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate (PubChem CID 159665251) has the molecular formula C29H33Cl2F4N7O4S and a molecular weight of 722.59 g/mol. Its IUPAC name is ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate
PubChem CID159665251
Molecular FormulaC29H33Cl2F4N7O4S
Molecular Weight722.59 g/mol
Exact Mass721.16
IUPAC Nameethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)CNc1c(N)cccc1N.CCOC(=O)C(F)(F)CNc1c(N)cccc1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2F2N4O2S.C11H15F2N3O2/c1-2-28-16(27)18(21,22)9-24-15-12(23)4-3-5-14(15)26-17(29)25-13-7-6-10(19)8-11(13)20;1-2-18-10(17)11(12,13)6-16-9-7(14)4-3-5-8(9)15/h3-8,24H,2,9,23H2,1H3,(H2,25,26,29);3-5,16H,2,6,14-15H2,1H3
InChIKeyMTIAXIISBOTBHB-UHFFFAOYSA-N
XLogP6.46
TPSA178.78 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.59
LogP ≤ 56.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate with MolForge

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Related Compounds

ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate
CID 161167068
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 8604540
ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62399185
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
N-(2,4-dichlorophenyl)-2-(2,6-difluoroanilino)acetamide
CID 78822630
N-(2,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 884679
1-(5-chloro-2-methoxyphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924090

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate (CID 159665251) is ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)CNc1c(N)cccc1N.CCOC(=O)C(F)(F)CNc1c(N)cccc1NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate?
The InChIKey is MTIAXIISBOTBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N4O2S.C11H15F2N3O2/c1-2-28-16(27)18(21,22)9-24-15-12(23)4-3-5-14(15)26-17(29)25-13-7-6-10(19)8-11(13)20;1-2-18-10(17)11(12,13)6-16-9-7(14)4-3-5-8(9)15/h3-8,24H,2,9,23H2,1H3,(H2,25,26,29);3-5,16H,2,6,14-15H2,1H3.
What are the key properties of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate?
ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate has a molecular weight of 722.59 g/mol, XLogP of 6.46, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate is sourced from PubChem (CID 159665251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).