3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine

C15H17N3O2S — CID 102714468

IUPAC3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
SMILESCc1cc2c(NC3CCCSC3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H17N3O2S/c1-10-7-12-13(8-16-10)15(18(19)20)5-4-14(12)17-11-3-2-6-21-9-11/h4-5,7-8,11,17H,2-3,6,9H2,1H3
InChIKeyJGQVOFIYCRDVLM-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.76
Rot. Bonds3

About 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine

3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine (PubChem CID 102714468) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
PubChem CID102714468
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine
SMILESCc1cc2c(NC3CCCSC3)ccc([N+](=O)[O-])c2cn1
InChIInChI=1S/C15H17N3O2S/c1-10-7-12-13(8-16-10)15(18(19)20)5-4-14(12)17-11-3-2-6-21-9-11/h4-5,7-8,11,17H,2-3,6,9H2,1H3
InChIKeyJGQVOFIYCRDVLM-UHFFFAOYSA-N
XLogP3.76
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
3-methyl-N-(2-methylcyclopentyl)-8-nitroisoquinolin-5-amine
CID 102714315
3-methyl-N-(2-methylcyclopropyl)-8-nitroisoquinolin-5-amine
CID 102714307
3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine
CID 103062439
N,3-dimethyl-8-nitroisoquinolin-5-amine
CID 102714194
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
N-butyl-3-methyl-8-nitroisoquinolin-5-amine
CID 102714212
2-methyl-2-N-(3-methyl-8-nitroisoquinolin-5-yl)propane-1,2-diamine
CID 102714544
2-[(3-methyl-8-nitroisoquinolin-5-yl)amino]propan-1-ol
CID 102714244
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
3-methyl-8-nitro-N-(thiophen-3-ylmethyl)isoquinolin-5-amine
CID 102714314
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine?
The IUPAC name of 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine (CID 102714468) is 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine.
What is the SMILES notation for 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine?
The canonical SMILES for 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine is Cc1cc2c(NC3CCCSC3)ccc([N+](=O)[O-])c2cn1.
What is the InChIKey of 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine?
The InChIKey is JGQVOFIYCRDVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-7-12-13(8-16-10)15(18(19)20)5-4-14(12)17-11-3-2-6-21-9-11/h4-5,7-8,11,17H,2-3,6,9H2,1H3.
What are the key properties of 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine?
3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine has a molecular weight of 303.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-N-(thian-3-yl)isoquinolin-5-amine is sourced from PubChem (CID 102714468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).