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

C21H27N3S — CID 94087664

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C21H27N3S/c1-16-8-9-20(17(2)14-16)23-21(25)22-11-5-12-24-13-10-18-6-3-4-7-19(18)15-24/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyKCZOIHIDAJPGPB-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.04
Rot. Bonds5

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

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 94087664) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID94087664
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C21H27N3S/c1-16-8-9-20(17(2)14-16)23-21(25)22-11-5-12-24-13-10-18-6-3-4-7-19(18)15-24/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyKCZOIHIDAJPGPB-UHFFFAOYSA-N
XLogP4.04
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.04
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-(3-methylphenyl)thiourea
CID 94087666
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100741448
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
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-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100741141
1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334201
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 39617601
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea (CID 94087664) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCCCN2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is KCZOIHIDAJPGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16-8-9-20(17(2)14-16)23-21(25)22-11-5-12-24-13-10-18-6-3-4-7-19(18)15-24/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 353.54 g/mol, XLogP of 4.04, 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-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 94087664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).