(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine

C12H14N2O2S2 — CID 94202076

IUPAC(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESC[C@H](Cc1ccsc1)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2S2/c1-9(4-10-2-3-17-7-10)13-6-11-5-12(14(15)16)18-8-11/h2-3,5,7-9,13H,4,6H2,1H3/t9-/m1/s1
InChIKeyRADSMJJXYWCMMY-SECBINFHSA-N
MW282.39 g/mol
LogP3.44
Rot. Bonds6

About (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine

(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine (PubChem CID 94202076) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine.

Molecular Properties

Compound Name(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
PubChem CID94202076
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
SMILESC[C@H](Cc1ccsc1)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2S2/c1-9(4-10-2-3-17-7-10)13-6-11-5-12(14(15)16)18-8-11/h2-3,5,7-9,13H,4,6H2,1H3/t9-/m1/s1
InChIKeyRADSMJJXYWCMMY-SECBINFHSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.44
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-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161
1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
CID 65047245
N-[(2-methoxy-5-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474040
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934
1-thiophen-3-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61222092
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
CID 60812466
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811027
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224119

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The IUPAC name of (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine (CID 94202076) is (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine.
What is the SMILES notation for (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The canonical SMILES for (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine is C[C@H](Cc1ccsc1)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
The InChIKey is RADSMJJXYWCMMY-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-9(4-10-2-3-17-7-10)13-6-11-5-12(14(15)16)18-8-11/h2-3,5,7-9,13H,4,6H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine?
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine has a molecular weight of 282.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine is sourced from PubChem (CID 94202076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).