3-nitrothiophene-2,4-diamine

C4H5N3O2S — CID 154427644

IUPAC3-nitrothiophene-2,4-diamine
SMILESNc1csc(N)c1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2S/c5-2-1-10-4(6)3(2)7(8)9/h1H,5-6H2
InChIKeyNPPAOZYQHUHCRM-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.82
Rot. Bonds1

About 3-nitrothiophene-2,4-diamine

3-nitrothiophene-2,4-diamine (PubChem CID 154427644) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 3-nitrothiophene-2,4-diamine.

Molecular Properties

Compound Name3-nitrothiophene-2,4-diamine
PubChem CID154427644
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name3-nitrothiophene-2,4-diamine
SMILESNc1csc(N)c1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2S/c5-2-1-10-4(6)3(2)7(8)9/h1H,5-6H2
InChIKeyNPPAOZYQHUHCRM-UHFFFAOYSA-N
XLogP0.82
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of 3-nitrothiophene-2,4-diamine?
The IUPAC name of 3-nitrothiophene-2,4-diamine (CID 154427644) is 3-nitrothiophene-2,4-diamine.
What is the SMILES notation for 3-nitrothiophene-2,4-diamine?
The canonical SMILES for 3-nitrothiophene-2,4-diamine is Nc1csc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-nitrothiophene-2,4-diamine?
The InChIKey is NPPAOZYQHUHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c5-2-1-10-4(6)3(2)7(8)9/h1H,5-6H2.
What are the key properties of 3-nitrothiophene-2,4-diamine?
3-nitrothiophene-2,4-diamine has a molecular weight of 159.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrothiophene-2,4-diamine is sourced from PubChem (CID 154427644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).