2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine

C13H16N4O2S — CID 80836746

IUPAC2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
SMILESCc1ccc(CC(C)Nc2nc(N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H16N4O2S/c1-8(7-10-4-3-9(2)20-10)15-13-11(17(18)19)5-6-12(14)16-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16)
InChIKeyVBLZVNDSKSNDQT-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.99
Rot. Bonds5

About 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine

2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine (PubChem CID 80836746) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
PubChem CID80836746
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
SMILESCc1ccc(CC(C)Nc2nc(N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H16N4O2S/c1-8(7-10-4-3-9(2)20-10)15-13-11(17(18)19)5-6-12(14)16-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16)
InChIKeyVBLZVNDSKSNDQT-UHFFFAOYSA-N
XLogP2.99
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

5-methoxy-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-nitroaniline
CID 79033713
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80800240
2-cyclopropyl-5-methyl-4-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pyrimidine-4,6-diamine
CID 80984662
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
CID 80805005
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-5-nitro-1,3-thiazol-2-amine
CID 102770842
2-N-[5-(diethylamino)pentan-2-yl]-3-nitropyridine-2,6-diamine
CID 80772125
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pyrazin-2-amine
CID 83064073

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine (CID 80836746) is 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine is Cc1ccc(CC(C)Nc2nc(N)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine?
The InChIKey is VBLZVNDSKSNDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8(7-10-4-3-9(2)20-10)15-13-11(17(18)19)5-6-12(14)16-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine?
2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine has a molecular weight of 292.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80836746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).