1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea

C18H17N3S — CID 2361774

IUPAC1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
SMILESCc1ccc(NC(=S)Nc2cccc3cnccc23)cc1C
InChIInChI=1S/C18H17N3S/c1-12-6-7-15(10-13(12)2)20-18(22)21-17-5-3-4-14-11-19-9-8-16(14)17/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyQMQXKMRAOKKVLD-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.66
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea

1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea (PubChem CID 2361774) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
PubChem CID2361774
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
SMILESCc1ccc(NC(=S)Nc2cccc3cnccc23)cc1C
InChIInChI=1S/C18H17N3S/c1-12-6-7-15(10-13(12)2)20-18(22)21-17-5-3-4-14-11-19-9-8-16(14)17/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyQMQXKMRAOKKVLD-UHFFFAOYSA-N
XLogP4.66
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23960305
isoquinolin-5-ylthiourea
CID 1480924
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
N-[1-(3,4-dimethylphenyl)ethyl]isoquinolin-5-amine
CID 43681331
1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
CID 51558605
4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
CID 10067089
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
N-(3,4-dimethylphenyl)-N'-naphthalen-1-yloxamide
CID 108523122
N-isoquinolin-5-yl-2-methylbenzamide
CID 110483002
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
2-(2,5-dimethylphenoxy)-N-isoquinolin-5-ylacetamide
CID 8763215

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea (CID 2361774) is 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea is Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea?
The InChIKey is QMQXKMRAOKKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-12-6-7-15(10-13(12)2)20-18(22)21-17-5-3-4-14-11-19-9-8-16(14)17/h3-11H,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea?
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea has a molecular weight of 307.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea is sourced from PubChem (CID 2361774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).