1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea

C24H32FN3O2S — CID 42827022

IUPAC1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea
SMILESCCNC(=S)NC(CC)C1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1F
InChIInChI=1S/C24H32FN3O2S/c1-5-20(27-24(31)26-6-2)23-18-14-22(30-4)21(29-3)13-16(18)11-12-28(23)15-17-9-7-8-10-19(17)25/h7-10,13-14,20,23H,5-6,11-12,15H2,1-4H3,(H2,26,27,31)
InChIKeyXEFWKQJTKMFAMM-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.20
Rot. Bonds8

About 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea

1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea (PubChem CID 42827022) has the molecular formula C24H32FN3O2S and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea
PubChem CID42827022
Molecular FormulaC24H32FN3O2S
Molecular Weight445.60 g/mol
Exact Mass445.22
IUPAC Name1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea
SMILESCCNC(=S)NC(CC)C1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1F
InChIInChI=1S/C24H32FN3O2S/c1-5-20(27-24(31)26-6-2)23-18-14-22(30-4)21(29-3)13-16(18)11-12-28(23)15-17-9-7-8-10-19(17)25/h7-10,13-14,20,23H,5-6,11-12,15H2,1-4H3,(H2,26,27,31)
InChIKeyXEFWKQJTKMFAMM-UHFFFAOYSA-N
XLogP4.20
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)propyl]-2-methylpropanamide
CID 42826954
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-4-fluorobenzamide
CID 24717265
N-[(1R)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 93149505
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-2-phenylacetamide
CID 93151353
N-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]furan-2-carboxamide
CID 46144394
2-chloro-N-[1-[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 24717875
N-[(1S)-1-[(1R)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-4-methoxybenzenesulfonamide
CID 93149621
1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea
CID 93151432
N-[(1R)-1-[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]propyl]benzamide
CID 93151335
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
N-[(1R)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-methoxybenzamide
CID 93151357
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]acetamide
CID 46144415

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea?
The IUPAC name of 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea (CID 42827022) is 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea?
The canonical SMILES for 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea is CCNC(=S)NC(CC)C1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea?
The InChIKey is XEFWKQJTKMFAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2S/c1-5-20(27-24(31)26-6-2)23-18-14-22(30-4)21(29-3)13-16(18)11-12-28(23)15-17-9-7-8-10-19(17)25/h7-10,13-14,20,23H,5-6,11-12,15H2,1-4H3,(H2,26,27,31).
What are the key properties of 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea?
1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea has a molecular weight of 445.60 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]thiourea is sourced from PubChem (CID 42827022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).