2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine

C13H15N3O2S — CID 66385600

IUPAC2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
SMILESCc1cc(NCc2sccc2N)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15N3O2S/c1-8-5-11(12(16(17)18)6-9(8)2)15-7-13-10(14)3-4-19-13/h3-6,15H,7,14H2,1-2H3
InChIKeyZUATWIALBRXDRE-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.47
Rot. Bonds4

About 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine

2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine (PubChem CID 66385600) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
PubChem CID66385600
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
SMILESCc1cc(NCc2sccc2N)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15N3O2S/c1-8-5-11(12(16(17)18)6-9(8)2)15-7-13-10(14)3-4-19-13/h3-6,15H,7,14H2,1-2H3
InChIKeyZUATWIALBRXDRE-UHFFFAOYSA-N
XLogP3.47
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.47
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 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine?
The IUPAC name of 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine (CID 66385600) is 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine?
The canonical SMILES for 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine is Cc1cc(NCc2sccc2N)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine?
The InChIKey is ZUATWIALBRXDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-5-11(12(16(17)18)6-9(8)2)15-7-13-10(14)3-4-19-13/h3-6,15H,7,14H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine?
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine has a molecular weight of 277.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine is sourced from PubChem (CID 66385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).