1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea

C18H17N3OS — CID 2371973

IUPAC1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea
SMILESCCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C18H17N3OS/c1-2-22-15-8-6-14(7-9-15)20-18(23)21-17-5-3-4-13-12-19-11-10-16(13)17/h3-12H,2H2,1H3,(H2,20,21,23)
InChIKeyVLNSVTSRPOFHBE-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.44
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea

1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea (PubChem CID 2371973) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea
PubChem CID2371973
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea
SMILESCCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1
InChIInChI=1S/C18H17N3OS/c1-2-22-15-8-6-14(7-9-15)20-18(23)21-17-5-3-4-13-12-19-11-10-16(13)17/h3-12H,2H2,1H3,(H2,20,21,23)
InChIKeyVLNSVTSRPOFHBE-UHFFFAOYSA-N
XLogP4.44
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)quinolin-4-amine
CID 739629
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
N-(4-ethoxyphenyl)quinoline-2-carbothioamide
CID 797143
1-Isoquinolin-5-yl-3-(4-methoxyphenyl)thiourea
CID 3625260
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699995
1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 713457
1-Isoquinolin-5-yl-3-[(4-methoxyphenyl)methyl]urea
CID 10425327
1-Isoquinolin-5-yl-3-(4-trifluoromethoxy-benzyl)-urea
CID 10451213
1-Isoquinolinamine, N-(4-methoxyphenyl)-N-methyl-
CID 11300052
1-(3-Ethyl-4-methoxyphenyl)-3-quinolin-4-ylurea;hydrochloride
CID 18475498
1-(3-Tert-butylphenyl)-3-(4-(pyridin-4-yloxy)phenyl)urea
CID 25114576
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264621

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea (CID 2371973) is 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea is CCOc1ccc(NC(=S)Nc2cccc3cnccc23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea?
The InChIKey is VLNSVTSRPOFHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-2-22-15-8-6-14(7-9-15)20-18(23)21-17-5-3-4-13-12-19-11-10-16(13)17/h3-12H,2H2,1H3,(H2,20,21,23).
What are the key properties of 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea?
1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea has a molecular weight of 323.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-isoquinolin-5-ylthiourea is sourced from PubChem (CID 2371973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).