(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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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).