1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea

C24H31N3O2S — CID 86939003

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea
SMILESCc1ccc(CSCCNC(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H31N3O2S/c1-19-8-10-20(11-9-19)18-30-16-14-26-24(29)25-13-4-7-23(28)27-15-12-21-5-2-3-6-22(21)17-27/h2-3,5-6,8-11H,4,7,12-18H2,1H3,(H2,25,26,29)
InChIKeyOOKDPNLQRAXESO-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.89
Rot. Bonds9

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea (PubChem CID 86939003) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea
PubChem CID86939003
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea
SMILESCc1ccc(CSCCNC(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H31N3O2S/c1-19-8-10-20(11-9-19)18-30-16-14-26-24(29)25-13-4-7-23(28)27-15-12-21-5-2-3-6-22(21)17-27/h2-3,5-6,8-11H,4,7,12-18H2,1H3,(H2,25,26,29)
InChIKeyOOKDPNLQRAXESO-UHFFFAOYSA-N
XLogP3.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea with MolForge

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 86938667
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 86939008
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111831958
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea (CID 86939003) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea is Cc1ccc(CSCCNC(=O)NCCCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea?
The InChIKey is OOKDPNLQRAXESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-19-8-10-20(11-9-19)18-30-16-14-26-24(29)25-13-4-7-23(28)27-15-12-21-5-2-3-6-22(21)17-27/h2-3,5-6,8-11H,4,7,12-18H2,1H3,(H2,25,26,29).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea has a molecular weight of 425.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]urea is sourced from PubChem (CID 86939003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).