methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate

C21H25N3O2S — CID 100741289

IUPACmethyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H25N3O2S/c1-26-20(25)17-8-4-9-19(14-17)23-21(27)22-11-5-12-24-13-10-16-6-2-3-7-18(16)15-24/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,22,23,27)
InChIKeySQYKOQUHBLMCHY-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.21
Rot. Bonds6

About methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate

methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate (PubChem CID 100741289) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
PubChem CID100741289
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Namemethyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H25N3O2S/c1-26-20(25)17-8-4-9-19(14-17)23-21(27)22-11-5-12-24-13-10-16-6-2-3-7-18(16)15-24/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,22,23,27)
InChIKeySQYKOQUHBLMCHY-UHFFFAOYSA-N
XLogP3.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.21
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

methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate (CID 100741289) is methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate?
The InChIKey is SQYKOQUHBLMCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-20(25)17-8-4-9-19(14-17)23-21(27)22-11-5-12-24-13-10-16-6-2-3-7-18(16)15-24/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,22,23,27).
What are the key properties of methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate?
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate has a molecular weight of 383.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100741289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).