(3-nitrothiophen-2-yl)methanamine

C5H6N2O2S — CID 162716566

IUPAC(3-nitrothiophen-2-yl)methanamine
SMILESNCc1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O2S/c6-3-5-4(7(8)9)1-2-10-5/h1-2H,3,6H2
InChIKeyDPFDGKYXLXYFIT-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.12
Rot. Bonds2

About (3-nitrothiophen-2-yl)methanamine

(3-nitrothiophen-2-yl)methanamine (PubChem CID 162716566) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is (3-nitrothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-nitrothiophen-2-yl)methanamine
PubChem CID162716566
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name(3-nitrothiophen-2-yl)methanamine
SMILESNCc1sccc1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O2S/c6-3-5-4(7(8)9)1-2-10-5/h1-2H,3,6H2
InChIKeyDPFDGKYXLXYFIT-UHFFFAOYSA-N
XLogP1.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrothiophen-2-yl)methanamine?
The IUPAC name of (3-nitrothiophen-2-yl)methanamine (CID 162716566) is (3-nitrothiophen-2-yl)methanamine.
What is the SMILES notation for (3-nitrothiophen-2-yl)methanamine?
The canonical SMILES for (3-nitrothiophen-2-yl)methanamine is NCc1sccc1[N+](=O)[O-].
What is the InChIKey of (3-nitrothiophen-2-yl)methanamine?
The InChIKey is DPFDGKYXLXYFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c6-3-5-4(7(8)9)1-2-10-5/h1-2H,3,6H2.
What are the key properties of (3-nitrothiophen-2-yl)methanamine?
(3-nitrothiophen-2-yl)methanamine has a molecular weight of 158.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrothiophen-2-yl)methanamine is sourced from PubChem (CID 162716566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).