3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride

C19H28ClN3O2S — CID 22175222

IUPAC3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(C(N)=S)cc12.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-4-5-8-24-17-15-9-13(18(21)25)6-7-14(15)19(23)22(11-12(2)3)16(17)10-20;/h6-7,9,12H,4-5,8,10-11,20H2,1-3H3,(H2,21,25);1H
InChIKeyNFDOXOQANKAEOX-UHFFFAOYSA-N
MW397.97 g/mol
LogP3.35
Rot. Bonds8

About 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride

3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride (PubChem CID 22175222) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
PubChem CID22175222
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC Name3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(C(N)=S)cc12.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-4-5-8-24-17-15-9-13(18(21)25)6-7-14(15)19(23)22(11-12(2)3)16(17)10-20;/h6-7,9,12H,4-5,8,10-11,20H2,1-3H3,(H2,21,25);1H
InChIKeyNFDOXOQANKAEOX-UHFFFAOYSA-N
XLogP3.35
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride (CID 22175222) is 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride is CCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(C(N)=S)cc12.Cl.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride?
The InChIKey is NFDOXOQANKAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.ClH/c1-4-5-8-24-17-15-9-13(18(21)25)6-7-14(15)19(23)22(11-12(2)3)16(17)10-20;/h6-7,9,12H,4-5,8,10-11,20H2,1-3H3,(H2,21,25);1H.
What are the key properties of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride?
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride has a molecular weight of 397.97 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride is sourced from PubChem (CID 22175222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).