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

C19H20Cl3N3O3S — CID 86632880

IUPACmethyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)Nc2c(C)cc(Cl)cc2Cl)c1NCCCO
InChIInChI=1S/C19H20Cl3N3O3S/c1-10-8-11(20)9-14(22)15(10)24-19(29)25-17-13(21)5-4-12(18(27)28-2)16(17)23-6-3-7-26/h4-5,8-9,23,26H,3,6-7H2,1-2H3,(H2,24,25,29)
InChIKeyXXMMIFJHIJWLMA-UHFFFAOYSA-N
MW476.81 g/mol
LogP5.35
Rot. Bonds7

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

methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate (PubChem CID 86632880) has the molecular formula C19H20Cl3N3O3S and a molecular weight of 476.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
PubChem CID86632880
Molecular FormulaC19H20Cl3N3O3S
Molecular Weight476.81 g/mol
Exact Mass475.03
IUPAC Namemethyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)Nc2c(C)cc(Cl)cc2Cl)c1NCCCO
InChIInChI=1S/C19H20Cl3N3O3S/c1-10-8-11(20)9-14(22)15(10)24-19(29)25-17-13(21)5-4-12(18(27)28-2)16(17)23-6-3-7-26/h4-5,8-9,23,26H,3,6-7H2,1-2H3,(H2,24,25,29)
InChIKeyXXMMIFJHIJWLMA-UHFFFAOYSA-N
XLogP5.35
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate (CID 86632880) is methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=S)Nc2c(C)cc(Cl)cc2Cl)c1NCCCO.
What is the InChIKey of methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
The InChIKey is XXMMIFJHIJWLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N3O3S/c1-10-8-11(20)9-14(22)15(10)24-19(29)25-17-13(21)5-4-12(18(27)28-2)16(17)23-6-3-7-26/h4-5,8-9,23,26H,3,6-7H2,1-2H3,(H2,24,25,29).
What are the key properties of methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate has a molecular weight of 476.81 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate is sourced from PubChem (CID 86632880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).