methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate

C18H19Cl2N3O3S — CID 86632915

IUPACmethyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2c(C)cc(Cl)cc2Cl)c1NCCO
InChIInChI=1S/C18H19Cl2N3O3S/c1-10-8-11(19)9-13(20)15(10)23-18(27)22-14-5-3-4-12(17(25)26-2)16(14)21-6-7-24/h3-5,8-9,21,24H,6-7H2,1-2H3,(H2,22,23,27)
InChIKeyMGYHSQFXBUOCFM-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.30
Rot. Bonds6

About methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate

methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate (PubChem CID 86632915) has the molecular formula C18H19Cl2N3O3S and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate
PubChem CID86632915
Molecular FormulaC18H19Cl2N3O3S
Molecular Weight428.34 g/mol
Exact Mass427.05
IUPAC Namemethyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2c(C)cc(Cl)cc2Cl)c1NCCO
InChIInChI=1S/C18H19Cl2N3O3S/c1-10-8-11(19)9-13(20)15(10)23-18(27)22-14-5-3-4-12(17(25)26-2)16(14)21-6-7-24/h3-5,8-9,21,24H,6-7H2,1-2H3,(H2,22,23,27)
InChIKeyMGYHSQFXBUOCFM-UHFFFAOYSA-N
XLogP4.30
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
CID 86632880
methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
CID 86632930
methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate
CID 86632892
ethyl 3-[2-amino-6-[(2,4-dichlorophenyl)carbamothioylamino]anilino]propanoate;ethyl 3-(2,6-diaminoanilino)propanoate
CID 161167068
1-(2-chloro-4,6-dimethylphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5012399
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
methyl 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 109010077
methyl 2-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 55434529
methyl 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 37472030
methyl 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethoxy]benzoate
CID 7764012
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221
methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
CID 18803992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate (CID 86632915) is methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate is COC(=O)c1cccc(NC(=S)Nc2c(C)cc(Cl)cc2Cl)c1NCCO.
What is the InChIKey of methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate?
The InChIKey is MGYHSQFXBUOCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3S/c1-10-8-11(19)9-13(20)15(10)23-18(27)22-14-5-3-4-12(17(25)26-2)16(14)21-6-7-24/h3-5,8-9,21,24H,6-7H2,1-2H3,(H2,22,23,27).
What are the key properties of methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate?
methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate has a molecular weight of 428.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 86632915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).