1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea

C15H19N3OS — CID 51558605

IUPAC1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
SMILESCCOCCCNC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C15H19N3OS/c1-2-19-10-4-8-17-15(20)18-14-6-3-5-12-11-16-9-7-13(12)14/h3,5-7,9,11H,2,4,8,10H2,1H3,(H2,17,18,20)
InChIKeyLHQGYZSCIGKOCO-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.95
Rot. Bonds6

About 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea

1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea (PubChem CID 51558605) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
PubChem CID51558605
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
SMILESCCOCCCNC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C15H19N3OS/c1-2-19-10-4-8-17-15(20)18-14-6-3-5-12-11-16-9-7-13(12)14/h3,5-7,9,11H,2,4,8,10H2,1H3,(H2,17,18,20)
InChIKeyLHQGYZSCIGKOCO-UHFFFAOYSA-N
XLogP2.95
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-ethoxy-N-isoquinolin-5-ylacetamide
CID 60719162
1-(3-ethoxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559977
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
1-(3-methoxypropyl)-3-(4-methyl-3-pyridinyl)thiourea
CID 115612153
isoquinolin-5-ylthiourea
CID 1480924
4-ethoxy-1-isoquinolin-5-ylbutan-1-ol
CID 105094595
6-N-(3-ethoxypropyl)isoquinoline-5,6-diamine
CID 106947522
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 8562133
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea (CID 51558605) is 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea is CCOCCCNC(=S)Nc1cccc2cnccc12.
What is the InChIKey of 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea?
The InChIKey is LHQGYZSCIGKOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-2-19-10-4-8-17-15(20)18-14-6-3-5-12-11-16-9-7-13(12)14/h3,5-7,9,11H,2,4,8,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea?
1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea has a molecular weight of 289.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea is sourced from PubChem (CID 51558605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).