4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine

C12H14N4O2S — CID 60812575

IUPAC4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine
SMILESCN(C)c1ccncc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c1-15(2)11-3-4-13-7-10(11)14-6-9-5-12(16(17)18)19-8-9/h3-5,7-8,14H,6H2,1-2H3
InChIKeyURJTVLXNLOBSLD-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.73
Rot. Bonds5

About 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine

4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine (PubChem CID 60812575) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine
PubChem CID60812575
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine
SMILESCN(C)c1ccncc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2S/c1-15(2)11-3-4-13-7-10(11)14-6-9-5-12(16(17)18)19-8-9/h3-5,7-8,14H,6H2,1-2H3
InChIKeyURJTVLXNLOBSLD-UHFFFAOYSA-N
XLogP2.73
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
3-N-[(3-chlorophenyl)methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 43678620
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
4-N,4-N-dimethyl-3-N-(1H-pyrrol-3-ylmethyl)pyridine-3,4-diamine
CID 66409159
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
3-N-[(3-chloro-4-methylphenyl)methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 106816290
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-4-amine
CID 54865659
3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzamide
CID 63277027
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 66480932
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine (CID 60812575) is 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine is CN(C)c1ccncc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine?
The InChIKey is URJTVLXNLOBSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-15(2)11-3-4-13-7-10(11)14-6-9-5-12(16(17)18)19-8-9/h3-5,7-8,14H,6H2,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine?
4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine has a molecular weight of 278.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-3-N-[(5-nitrothiophen-3-yl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 60812575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).