5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one

C10H13N3O3S — CID 67312628

IUPAC5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])c(NC2CCSCC2)[nH]1
InChIInChI=1S/C10H13N3O3S/c14-9-2-1-8(13(15)16)10(12-9)11-7-3-5-17-6-4-7/h1-2,7H,3-6H2,(H2,11,12,14)
InChIKeyJPCSBUDTCFFYTA-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.59
Rot. Bonds3

About 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one

5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one (PubChem CID 67312628) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one
PubChem CID67312628
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])c(NC2CCSCC2)[nH]1
InChIInChI=1S/C10H13N3O3S/c14-9-2-1-8(13(15)16)10(12-9)11-7-3-5-17-6-4-7/h1-2,7H,3-6H2,(H2,11,12,14)
InChIKeyJPCSBUDTCFFYTA-UHFFFAOYSA-N
XLogP1.59
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

6-(cyclohexylamino)-5-nitro-1H-pyridin-2-one
CID 67312494
6-[[(1R,2S)-2-methylcyclohexyl]amino]-5-nitro-1H-pyridin-2-one
CID 124567010
N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
6-(2-cyclopropylanilino)-5-nitro-1H-pyridin-2-one
CID 67312865
N-(4-fluoro-3-nitrophenyl)thian-4-amine
CID 43719372
6-methyl-5-nitro-N-(thiolan-3-yl)pyridin-2-amine
CID 103764759
3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
6-N-ethyl-3-nitro-2-N-(thiolan-3-yl)pyridine-2,6-diamine
CID 103065315
5-nitro-N-(thiolan-3-yl)thiophen-2-amine
CID 131056999
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one?
The IUPAC name of 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one (CID 67312628) is 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one.
What is the SMILES notation for 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one?
The canonical SMILES for 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one is O=c1ccc([N+](=O)[O-])c(NC2CCSCC2)[nH]1.
What is the InChIKey of 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one?
The InChIKey is JPCSBUDTCFFYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c14-9-2-1-8(13(15)16)10(12-9)11-7-3-5-17-6-4-7/h1-2,7H,3-6H2,(H2,11,12,14).
What are the key properties of 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one?
5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one has a molecular weight of 255.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-(thian-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 67312628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).