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

C29H37Cl2N7O4S — CID 161167068

IUPACethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate
SMILESCCOC(=O)CCNc1c(N)cccc1N.CCOC(=O)CCNc1c(N)cccc1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2N4O2S.C11H17N3O2/c1-2-26-16(25)8-9-22-17-13(21)4-3-5-15(17)24-18(27)23-14-7-6-11(19)10-12(14)20;1-2-16-10(15)6-7-14-11-8(12)4-3-5-9(11)13/h3-7,10,22H,2,8-9,21H2,1H3,(H2,23,24,27);3-5,14H,2,6-7,12-13H2,1H3
InChIKeyUQRJYQGWTFMXID-UHFFFAOYSA-N
MW650.63 g/mol
LogP5.97
Rot. Bonds12

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

ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate (PubChem CID 161167068) has the molecular formula C29H37Cl2N7O4S and a molecular weight of 650.63 g/mol. Its IUPAC name is ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate
PubChem CID161167068
Molecular FormulaC29H37Cl2N7O4S
Molecular Weight650.63 g/mol
Exact Mass649.20
IUPAC Nameethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate
SMILESCCOC(=O)CCNc1c(N)cccc1N.CCOC(=O)CCNc1c(N)cccc1NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2N4O2S.C11H17N3O2/c1-2-26-16(25)8-9-22-17-13(21)4-3-5-15(17)24-18(27)23-14-7-6-11(19)10-12(14)20;1-2-16-10(15)6-7-14-11-8(12)4-3-5-9(11)13/h3-7,10,22H,2,8-9,21H2,1H3,(H2,23,24,27);3-5,14H,2,6-7,12-13H2,1H3
InChIKeyUQRJYQGWTFMXID-UHFFFAOYSA-N
XLogP5.97
TPSA178.78 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.63
LogP ≤ 55.97
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'}

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Related Compounds

ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]-2,2-difluoropropanoate;ethyl 3-(2,6-diaminoanilino)-2,2-difluoropropanoate
CID 159665251
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
ethyl 4-(2-amino-4-chloroanilino)butanoate
CID 64575580
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
ethyl 2-[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 8604540
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate?
The IUPAC name of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate (CID 161167068) is ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate.
What is the SMILES notation for ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate?
The canonical SMILES for ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate is CCOC(=O)CCNc1c(N)cccc1N.CCOC(=O)CCNc1c(N)cccc1NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate?
The InChIKey is UQRJYQGWTFMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2S.C11H17N3O2/c1-2-26-16(25)8-9-22-17-13(21)4-3-5-15(17)24-18(27)23-14-7-6-11(19)10-12(14)20;1-2-16-10(15)6-7-14-11-8(12)4-3-5-9(11)13/h3-7,10,22H,2,8-9,21H2,1H3,(H2,23,24,27);3-5,14H,2,6-7,12-13H2,1H3.
What are the key properties of ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate?
ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate has a molecular weight of 650.63 g/mol, XLogP of 5.97, 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]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate is sourced from PubChem (CID 161167068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).