methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate

C22H28N2O3S — CID 100681682

IUPACmethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C22H28N2O3S/c1-15(2)27-18-12-10-17(11-13-18)7-6-14-23-22(28)24-20-9-5-8-19(16(20)3)21(25)26-4/h5,8-13,15H,6-7,14H2,1-4H3,(H2,23,24,28)
InChIKeyAJCDRABKCIZULB-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.49
Rot. Bonds8

About methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate

methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate (PubChem CID 100681682) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
PubChem CID100681682
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Namemethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1C
InChIInChI=1S/C22H28N2O3S/c1-15(2)27-18-12-10-17(11-13-18)7-6-14-23-22(28)24-20-9-5-8-19(16(20)3)21(25)26-4/h5,8-13,15H,6-7,14H2,1-4H3,(H2,23,24,28)
InChIKeyAJCDRABKCIZULB-UHFFFAOYSA-N
XLogP4.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.49
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

ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 100631697
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421
methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate (CID 100681682) is methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCCc2ccc(OC(C)C)cc2)c1C.
What is the InChIKey of methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
The InChIKey is AJCDRABKCIZULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-15(2)27-18-12-10-17(11-13-18)7-6-14-23-22(28)24-20-9-5-8-19(16(20)3)21(25)26-4/h5,8-13,15H,6-7,14H2,1-4H3,(H2,23,24,28).
What are the key properties of methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate?
methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate has a molecular weight of 400.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100681682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).