N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline

C13H13N3O2S — CID 623822

IUPACN,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline
SMILESCN(C)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O2S/c1-15(2)11-5-3-10(4-6-11)14-9-12-7-8-13(19-12)16(17)18/h3-9H,1-2H3/b14-9+
InChIKeyBQYOZFZNJSSFPC-NTEUORMPSA-N
MW275.33 g/mol
LogP3.47
Rot. Bonds4

About N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline

N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline (PubChem CID 623822) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline
PubChem CID623822
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline
SMILESCN(C)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H13N3O2S/c1-15(2)11-5-3-10(4-6-11)14-9-12-7-8-13(19-12)16(17)18/h3-9H,1-2H3/b14-9+
InChIKeyBQYOZFZNJSSFPC-NTEUORMPSA-N
XLogP3.47
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline?
The IUPAC name of N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline (CID 623822) is N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline?
The canonical SMILES for N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline is CN(C)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline?
The InChIKey is BQYOZFZNJSSFPC-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-15(2)11-5-3-10(4-6-11)14-9-12-7-8-13(19-12)16(17)18/h3-9H,1-2H3/b14-9+.
What are the key properties of N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline?
N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline has a molecular weight of 275.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(5-nitrothiophen-2-yl)methylideneamino]aniline is sourced from PubChem (CID 623822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).