4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol

C9H11N3O2S — CID 170478801

IUPAC4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol
SMILESNc1c(C=CCCS)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O2S/c10-9-7(3-1-2-4-15)5-11-6-8(9)12(13)14/h1,3,5-6,15H,2,4H2,(H2,10,11)
InChIKeyWPYSGIRHELNZGX-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.91
Rot. Bonds4

About 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol

4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol (PubChem CID 170478801) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol
PubChem CID170478801
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol
SMILESNc1c(C=CCCS)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O2S/c10-9-7(3-1-2-4-15)5-11-6-8(9)12(13)14/h1,3,5-6,15H,2,4H2,(H2,10,11)
InChIKeyWPYSGIRHELNZGX-UHFFFAOYSA-N
XLogP1.91
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.91
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
CID 170497910
4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
CID 170479276
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924
4-(4-methylsulfonyl-2-nitrophenyl)but-3-ene-1-thiol
CID 170479254
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
4-(3-fluoro-2-nitrophenyl)but-3-ene-1-thiol
CID 170478743
3-(2-bromoethyl)-5-nitropyridin-4-amine
CID 91057411
3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479211
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
CID 170478745
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol (CID 170478801) is 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol is Nc1c(C=CCCS)cncc1[N+](=O)[O-].
What is the InChIKey of 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
The InChIKey is WPYSGIRHELNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-9-7(3-1-2-4-15)5-11-6-8(9)12(13)14/h1,3,5-6,15H,2,4H2,(H2,10,11).
What are the key properties of 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol?
4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol has a molecular weight of 225.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).