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

C20H25N3S — CID 94087666

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C20H25N3S/c1-16-6-4-9-19(14-16)22-20(24)21-11-5-12-23-13-10-17-7-2-3-8-18(17)15-23/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,21,22,24)
InChIKeyABUAGNCXMZDIAC-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.73
Rot. Bonds5

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea (PubChem CID 94087666) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
PubChem CID94087666
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C20H25N3S/c1-16-6-4-9-19(14-16)22-20(24)21-11-5-12-23-13-10-17-7-2-3-8-18(17)15-23/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,21,22,24)
InChIKeyABUAGNCXMZDIAC-UHFFFAOYSA-N
XLogP3.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
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-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide;hydrochloride
CID 52998055
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(3-methylphenyl)oxamide
CID 16891733
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea (CID 94087666) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea?
The InChIKey is ABUAGNCXMZDIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-16-6-4-9-19(14-16)22-20(24)21-11-5-12-23-13-10-17-7-2-3-8-18(17)15-23/h2-4,6-9,14H,5,10-13,15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea has a molecular weight of 339.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 94087666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).