8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine

C15H17N3O2S — CID 83067049

IUPAC8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cccc2c(NCC3CCCCS3)ccnc12
InChIInChI=1S/C15H17N3O2S/c19-18(20)14-6-3-5-12-13(7-8-16-15(12)14)17-10-11-4-1-2-9-21-11/h3,5-8,11H,1-2,4,9-10H2,(H,16,17)
InChIKeyQTCUBMJHFCAWPD-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.84
Rot. Bonds4

About 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine

8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine (PubChem CID 83067049) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound Name8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine
PubChem CID83067049
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cccc2c(NCC3CCCCS3)ccnc12
InChIInChI=1S/C15H17N3O2S/c19-18(20)14-6-3-5-12-13(7-8-16-15(12)14)17-10-11-4-1-2-9-21-11/h3,5-8,11H,1-2,4,9-10H2,(H,16,17)
InChIKeyQTCUBMJHFCAWPD-UHFFFAOYSA-N
XLogP3.84
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.84
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

8-methyl-N-(thiolan-2-ylmethyl)quinolin-4-amine
CID 133368980
5-[[(8-nitroquinolin-4-yl)amino]methyl]pyrrolidin-2-one
CID 83066906
N-(cyclohexylmethyl)-8-nitroquinolin-5-amine
CID 43386314
4-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 106842695
N-but-3-enyl-8-nitroquinolin-4-amine
CID 113465769
2-[(8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 83066709
8-nitro-N-(2H-tetrazol-5-ylmethyl)quinolin-4-amine
CID 83066870
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
3-nitro-4-(thian-2-ylmethylamino)benzoic acid
CID 80599823
3-nitro-2-N-(thian-2-ylmethyl)pyridine-2,6-diamine
CID 80852430
8-nitro-N-(1H-pyrazol-5-ylmethyl)quinolin-4-amine
CID 83066852

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine?
The IUPAC name of 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine (CID 83067049) is 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine.
What is the SMILES notation for 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine?
The canonical SMILES for 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine is O=[N+]([O-])c1cccc2c(NCC3CCCCS3)ccnc12.
What is the InChIKey of 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine?
The InChIKey is QTCUBMJHFCAWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-18(20)14-6-3-5-12-13(7-8-16-15(12)14)17-10-11-4-1-2-9-21-11/h3,5-8,11H,1-2,4,9-10H2,(H,16,17).
What are the key properties of 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine?
8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine has a molecular weight of 303.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(thian-2-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 83067049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).