1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C24H30N4OS — CID 100741448

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1N1CCCC1=O
InChIInChI=1S/C24H30N4OS/c1-18-9-10-21(16-22(18)28-14-4-8-23(28)29)26-24(30)25-12-5-13-27-15-11-19-6-2-3-7-20(19)17-27/h2-3,6-7,9-10,16H,4-5,8,11-15,17H2,1H3,(H2,25,26,30)
InChIKeyHWURJMLMLHQZAA-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.86
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100741448) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100741448
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1N1CCCC1=O
InChIInChI=1S/C24H30N4OS/c1-18-9-10-21(16-22(18)28-14-4-8-23(28)29)26-24(30)25-12-5-13-27-15-11-19-6-2-3-7-20(19)17-27/h2-3,6-7,9-10,16H,4-5,8,11-15,17H2,1H3,(H2,25,26,30)
InChIKeyHWURJMLMLHQZAA-UHFFFAOYSA-N
XLogP3.86
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100590009
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100741448) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)cc1N1CCCC1=O.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is HWURJMLMLHQZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-18-9-10-21(16-22(18)28-14-4-8-23(28)29)26-24(30)25-12-5-13-27-15-11-19-6-2-3-7-20(19)17-27/h2-3,6-7,9-10,16H,4-5,8,11-15,17H2,1H3,(H2,25,26,30).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 422.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100741448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).