(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea

C14H16N4O2S — CID 135692456

IUPAC(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea
SMILESCCCCn1c(O)c2ccccc2c(/N=N/C(N)=S)c1=O
InChIInChI=1S/C14H16N4O2S/c1-2-3-8-18-12(19)10-7-5-4-6-9(10)11(13(18)20)16-17-14(15)21/h4-7,19H,2-3,8H2,1H3,(H2,15,21)/b17-16+
InChIKeyHQAAHRMQPGNNDF-WUKNDPDISA-N
MW304.38 g/mol
LogP2.83
Rot. Bonds4

About (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea

(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea (PubChem CID 135692456) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea.

Molecular Properties

Compound Name(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea
PubChem CID135692456
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea
SMILESCCCCn1c(O)c2ccccc2c(/N=N/C(N)=S)c1=O
InChIInChI=1S/C14H16N4O2S/c1-2-3-8-18-12(19)10-7-5-4-6-9(10)11(13(18)20)16-17-14(15)21/h4-7,19H,2-3,8H2,1H3,(H2,15,21)/b17-16+
InChIKeyHQAAHRMQPGNNDF-WUKNDPDISA-N
XLogP2.83
TPSA92.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
CID 135629735
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
[(E)-(1-hexyl-4-hydroxy-2-oxoquinolin-3-yl)methylideneamino]thiourea
CID 135928582
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
1-butyl-2-hydroxy-5-[(2-methoxyphenyl)diazenyl]-4-methyl-6-oxopyridine-3-carbonitrile
CID 135835797
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
CID 135881483
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864
1-butyl-3-chloro-4-hydroxyquinolin-2-one
CID 54705930

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea?
The IUPAC name of (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea (CID 135692456) is (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea.
What is the SMILES notation for (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea?
The canonical SMILES for (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea is CCCCn1c(O)c2ccccc2c(/N=N/C(N)=S)c1=O.
What is the InChIKey of (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea?
The InChIKey is HQAAHRMQPGNNDF-WUKNDPDISA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-3-8-18-12(19)10-7-5-4-6-9(10)11(13(18)20)16-17-14(15)21/h4-7,19H,2-3,8H2,1H3,(H2,15,21)/b17-16+.
What are the key properties of (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea?
(2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea has a molecular weight of 304.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-hydroxy-3-oxoisoquinolin-4-yl)iminothiourea is sourced from PubChem (CID 135692456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).