[3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea

C21H23N3O2S — CID 44573793

IUPAC[3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc3cnccc23)c1
InChIInChI=1S/C21H23N3O2S/c22-21(27)24-17-7-5-8-18(14-17)25-12-2-1-3-13-26-20-9-4-6-16-15-23-11-10-19(16)20/h4-11,14-15H,1-3,12-13H2,(H3,22,24,27)
InChIKeyVHWCKPRBMOBOBB-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.52
Rot. Bonds9

About [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea

[3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea (PubChem CID 44573793) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea
PubChem CID44573793
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name[3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc3cnccc23)c1
InChIInChI=1S/C21H23N3O2S/c22-21(27)24-17-7-5-8-18(14-17)25-12-2-1-3-13-26-20-9-4-6-16-15-23-11-10-19(16)20/h4-11,14-15H,1-3,12-13H2,(H3,22,24,27)
InChIKeyVHWCKPRBMOBOBB-UHFFFAOYSA-N
XLogP4.52
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

CID 21192457
CID 21192457
CID 2371973
CID 2371973
CID 3625260
CID 3625260
CID 45271233
CID 45271233
CID 11236257
CID 11236257
CID 44573757
CID 44573757
CID 44573794
CID 44573794
CID 44573795
CID 44573795
CID 44573796
CID 44573796
CID 11690679
CID 11690679
CID 118735165
CID 118735165
CID 156018445
CID 156018445

Frequently Asked Questions

What is the IUPAC name of [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea?
The IUPAC name of [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea (CID 44573793) is [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea.
What is the SMILES notation for [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea?
The canonical SMILES for [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2cccc3cnccc23)c1.
What is the InChIKey of [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea?
The InChIKey is VHWCKPRBMOBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c22-21(27)24-17-7-5-8-18(14-17)25-12-2-1-3-13-26-20-9-4-6-16-15-23-11-10-19(16)20/h4-11,14-15H,1-3,12-13H2,(H3,22,24,27).
What are the key properties of [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea?
[3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea has a molecular weight of 381.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-isoquinolin-5-yloxypentoxy)phenyl]thiourea is sourced from PubChem (CID 44573793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).