3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine

C14H17N3S — CID 103062439

IUPAC3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NC3CCSC3)ccc(N)c2cn1
InChIInChI=1S/C14H17N3S/c1-9-6-11-12(7-16-9)13(15)2-3-14(11)17-10-4-5-18-8-10/h2-3,6-7,10,17H,4-5,8,15H2,1H3
InChIKeyGAUNKZFXBSGGRC-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.04
Rot. Bonds2

About 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine

3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine (PubChem CID 103062439) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine
PubChem CID103062439
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NC3CCSC3)ccc(N)c2cn1
InChIInChI=1S/C14H17N3S/c1-9-6-11-12(7-16-9)13(15)2-3-14(11)17-10-4-5-18-8-10/h2-3,6-7,10,17H,4-5,8,15H2,1H3
InChIKeyGAUNKZFXBSGGRC-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine (CID 103062439) is 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine is Cc1cc2c(NC3CCSC3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine?
The InChIKey is GAUNKZFXBSGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-9-6-11-12(7-16-9)13(15)2-3-14(11)17-10-4-5-18-8-10/h2-3,6-7,10,17H,4-5,8,15H2,1H3.
What are the key properties of 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine?
3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine has a molecular weight of 259.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103062439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).