methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate

C19H18Cl2F3N3O3S — CID 86632930

IUPACmethyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)c1NCCCO
InChIInChI=1S/C19H18Cl2F3N3O3S/c1-30-17(29)11-4-5-13(21)16(15(11)25-7-2-8-28)27-18(31)26-14-6-3-10(20)9-12(14)19(22,23)24/h3-6,9,25,28H,2,7-8H2,1H3,(H2,26,27,31)
InChIKeyISEXVTLMBTWWPV-UHFFFAOYSA-N
MW496.34 g/mol
LogP5.40
Rot. Bonds7

About methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate

methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate (PubChem CID 86632930) has the molecular formula C19H18Cl2F3N3O3S and a molecular weight of 496.34 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
PubChem CID86632930
Molecular FormulaC19H18Cl2F3N3O3S
Molecular Weight496.34 g/mol
Exact Mass495.04
IUPAC Namemethyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)c1NCCCO
InChIInChI=1S/C19H18Cl2F3N3O3S/c1-30-17(29)11-4-5-13(21)16(15(11)25-7-2-8-28)27-18(31)26-14-6-3-10(20)9-12(14)19(22,23)24/h3-6,9,25,28H,2,7-8H2,1H3,(H2,26,27,31)
InChIKeyISEXVTLMBTWWPV-UHFFFAOYSA-N
XLogP5.40
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 55.40
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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Related Compounds

methyl 4-chloro-3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
CID 86632880
methyl 4-chloro-2-(3-hydroxypropylamino)-3-[(2-methoxy-4,6-dimethylpyrimidin-5-yl)carbamothioylamino]benzoate
CID 86632892
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19676148
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
methyl 3-[(2,4-dichloro-6-methylphenyl)carbamothioylamino]-2-(2-hydroxyethylamino)benzoate
CID 86632915
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate (CID 86632930) is methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)c1NCCCO.
What is the InChIKey of methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
The InChIKey is ISEXVTLMBTWWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O3S/c1-30-17(29)11-4-5-13(21)16(15(11)25-7-2-8-28)27-18(31)26-14-6-3-10(20)9-12(14)19(22,23)24/h3-6,9,25,28H,2,7-8H2,1H3,(H2,26,27,31).
What are the key properties of methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate?
methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate has a molecular weight of 496.34 g/mol, XLogP of 5.40, 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-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate is sourced from PubChem (CID 86632930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).