methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate

C21H25ClN2O3S — CID 100680536

IUPACmethyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCc2cccc(OC(C)C)c2)ccc1Cl
InChIInChI=1S/C21H25ClN2O3S/c1-14(2)27-17-8-4-6-15(12-17)7-5-11-23-21(28)24-16-9-10-19(22)18(13-16)20(25)26-3/h4,6,8-10,12-14H,5,7,11H2,1-3H3,(H2,23,24,28)
InChIKeyORQUUMSYJDXETI-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.83
Rot. Bonds8

About methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate

methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate (PubChem CID 100680536) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
PubChem CID100680536
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Namemethyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCc2cccc(OC(C)C)c2)ccc1Cl
InChIInChI=1S/C21H25ClN2O3S/c1-14(2)27-17-8-4-6-15(12-17)7-5-11-23-21(28)24-16-9-10-19(22)18(13-16)20(25)26-3/h4,6,8-10,12-14H,5,7,11H2,1-3H3,(H2,23,24,28)
InChIKeyORQUUMSYJDXETI-UHFFFAOYSA-N
XLogP4.83
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
CID 100680417
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
3-(2,6-dichlorophenyl)-N-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
CID 100603157
5-chloro-2-methoxy-N-[3-(3-propan-2-yloxyphenyl)propyl]benzamide
CID 100529695
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide
CID 55836840
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate (CID 100680536) is methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCCCc2cccc(OC(C)C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The InChIKey is ORQUUMSYJDXETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-14(2)27-17-8-4-6-15(12-17)7-5-11-23-21(28)24-16-9-10-19(22)18(13-16)20(25)26-3/h4,6,8-10,12-14H,5,7,11H2,1-3H3,(H2,23,24,28).
What are the key properties of methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate has a molecular weight of 420.96 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100680536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).