2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione

C16H19IN2O2S — CID 163817319

IUPAC2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione
SMILESCOC1C[C@H](n2ccc3cc(C)ccc3c2=S)O[C@@H]1CNI
InChIInChI=1S/C16H19IN2O2S/c1-10-3-4-12-11(7-10)5-6-19(16(12)22)15-8-13(20-2)14(21-15)9-18-17/h3-7,13-15,18H,8-9H2,1-2H3/t13?,14-,15-/m1/s1
InChIKeyNSLJVVKRDBOUOF-JVIGXAJISA-N
MW430.31 g/mol
LogP3.92
Rot. Bonds4

About 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione

2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione (PubChem CID 163817319) has the molecular formula C16H19IN2O2S and a molecular weight of 430.31 g/mol. Its IUPAC name is 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione.

Molecular Properties

Compound Name2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione
PubChem CID163817319
Molecular FormulaC16H19IN2O2S
Molecular Weight430.31 g/mol
Exact Mass430.02
IUPAC Name2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione
SMILESCOC1C[C@H](n2ccc3cc(C)ccc3c2=S)O[C@@H]1CNI
InChIInChI=1S/C16H19IN2O2S/c1-10-3-4-12-11(7-10)5-6-19(16(12)22)15-8-13(20-2)14(21-15)9-18-17/h3-7,13-15,18H,8-9H2,1-2H3/t13?,14-,15-/m1/s1
InChIKeyNSLJVVKRDBOUOF-JVIGXAJISA-N
XLogP3.92
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione?
The IUPAC name of 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione (CID 163817319) is 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione.
What is the SMILES notation for 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione?
The canonical SMILES for 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione is COC1C[C@H](n2ccc3cc(C)ccc3c2=S)O[C@@H]1CNI.
What is the InChIKey of 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione?
The InChIKey is NSLJVVKRDBOUOF-JVIGXAJISA-N. The full InChI is InChI=1S/C16H19IN2O2S/c1-10-3-4-12-11(7-10)5-6-19(16(12)22)15-8-13(20-2)14(21-15)9-18-17/h3-7,13-15,18H,8-9H2,1-2H3/t13?,14-,15-/m1/s1.
What are the key properties of 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione?
2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione has a molecular weight of 430.31 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-[(iodoamino)methyl]-4-methoxyoxolan-2-yl]-6-methylisoquinoline-1-thione is sourced from PubChem (CID 163817319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).