methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate

C15H13Cl2N3O2S — CID 11210899

IUPACmethyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(=S)Nc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C15H13Cl2N3O2S/c1-22-14(21)8-5-6-11(18)12(7-8)19-15(23)20-13-9(16)3-2-4-10(13)17/h2-7H,18H2,1H3,(H2,19,20,23)
InChIKeyUBZDRWTUWDBPNS-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.17
Rot. Bonds3

About methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate

methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate (PubChem CID 11210899) has the molecular formula C15H13Cl2N3O2S and a molecular weight of 370.26 g/mol. Its IUPAC name is methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
PubChem CID11210899
Molecular FormulaC15H13Cl2N3O2S
Molecular Weight370.26 g/mol
Exact Mass369.01
IUPAC Namemethyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(=S)Nc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C15H13Cl2N3O2S/c1-22-14(21)8-5-6-11(18)12(7-8)19-15(23)20-13-9(16)3-2-4-10(13)17/h2-7H,18H2,1H3,(H2,19,20,23)
InChIKeyUBZDRWTUWDBPNS-UHFFFAOYSA-N
XLogP4.17
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
methyl 4-amino-3-(2,6-dichloro-3-methylanilino)benzoate
CID 82775518
methyl 4-amino-3-(pyridine-2-carbonylamino)benzoate
CID 110481979
methyl 4-[(3-chloro-2-fluorophenyl)carbamothioylamino]benzoate
CID 53488647
methyl 4-amino-3-(4-chloro-3-methoxyanilino)benzoate
CID 107622924
4-amino-3-(2,6-dichloroanilino)benzamide
CID 65468318
methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
CID 3036972
methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
CID 82776037
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate (CID 11210899) is methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate is COC(=O)c1ccc(N)c(NC(=S)Nc2c(Cl)cccc2Cl)c1.
What is the InChIKey of methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate?
The InChIKey is UBZDRWTUWDBPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2S/c1-22-14(21)8-5-6-11(18)12(7-8)19-15(23)20-13-9(16)3-2-4-10(13)17/h2-7H,18H2,1H3,(H2,19,20,23).
What are the key properties of methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate?
methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate has a molecular weight of 370.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(2,6-dichlorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 11210899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).