3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine

C11H14FN3O2S — CID 122152938

IUPAC3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCSCC2)c(F)c1
InChIInChI=1S/C11H14FN3O2S/c12-10-5-9(15(16)17)7-14-11(10)13-6-8-1-3-18-4-2-8/h5,7-8H,1-4,6H2,(H,13,14)
InChIKeyXZZYBNJECZOBMG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.68
Rot. Bonds4

About 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine

3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine (PubChem CID 122152938) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine
PubChem CID122152938
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCSCC2)c(F)c1
InChIInChI=1S/C11H14FN3O2S/c12-10-5-9(15(16)17)7-14-11(10)13-6-8-1-3-18-4-2-8/h5,7-8H,1-4,6H2,(H,13,14)
InChIKeyXZZYBNJECZOBMG-UHFFFAOYSA-N
XLogP2.68
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.68
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-(cyclopropylmethyl)-3,5-dinitropyridin-2-amine
CID 22181365
5-nitro-6-(thian-4-ylmethylamino)pyridine-3-carbonitrile
CID 103472056
4,5-difluoro-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 112751988
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitropyridin-2-amine
CID 62476863
6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine
CID 107296771
3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
5-nitro-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486819
5-fluoro-N-(thian-4-ylmethyl)pyrimidin-2-amine
CID 115750149
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
CID 80612340
4-[[(3,5-difluoro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130548
3-methyl-5-nitro-N-(thiolan-3-yl)pyridin-2-amine
CID 103704257

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine (CID 122152938) is 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine is O=[N+]([O-])c1cnc(NCC2CCSCC2)c(F)c1.
What is the InChIKey of 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine?
The InChIKey is XZZYBNJECZOBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c12-10-5-9(15(16)17)7-14-11(10)13-6-8-1-3-18-4-2-8/h5,7-8H,1-4,6H2,(H,13,14).
What are the key properties of 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine?
3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine has a molecular weight of 271.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-(thian-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 122152938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).