2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane

C17H23N3S — CID 143835731

IUPAC2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane
SMILESC1CCCCC1.NCC(=S)Nc1ccc2cnccc2c1
InChIInChI=1S/C11H11N3S.C6H12/c12-6-11(15)14-10-2-1-9-7-13-4-3-8(9)5-10;1-2-4-6-5-3-1/h1-5,7H,6,12H2,(H,14,15);1-6H2
InChIKeyIOTVRCPZBZAOBK-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.27
Rot. Bonds2

About 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane

2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane (PubChem CID 143835731) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane.

Molecular Properties

Compound Name2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane
PubChem CID143835731
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane
SMILESC1CCCCC1.NCC(=S)Nc1ccc2cnccc2c1
InChIInChI=1S/C11H11N3S.C6H12/c12-6-11(15)14-10-2-1-9-7-13-4-3-8(9)5-10;1-2-4-6-5-3-1/h1-5,7H,6,12H2,(H,14,15);1-6H2
InChIKeyIOTVRCPZBZAOBK-UHFFFAOYSA-N
XLogP4.27
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane?
The IUPAC name of 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane (CID 143835731) is 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane.
What is the SMILES notation for 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane?
The canonical SMILES for 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane is C1CCCCC1.NCC(=S)Nc1ccc2cnccc2c1.
What is the InChIKey of 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane?
The InChIKey is IOTVRCPZBZAOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S.C6H12/c12-6-11(15)14-10-2-1-9-7-13-4-3-8(9)5-10;1-2-4-6-5-3-1/h1-5,7H,6,12H2,(H,14,15);1-6H2.
What are the key properties of 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane?
2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane has a molecular weight of 301.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane is sourced from PubChem (CID 143835731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).