N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine

C12H13N3O2S — CID 65245868

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
SMILESCc1cc(CNc2ccncc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H13N3O2S/c1-8-5-10(18-9(8)2)6-14-11-3-4-13-7-12(11)15(16)17/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyYOUAUMKFKFILJB-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.28
Rot. Bonds4

About N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine

N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine (PubChem CID 65245868) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
PubChem CID65245868
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
SMILESCc1cc(CNc2ccncc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H13N3O2S/c1-8-5-10(18-9(8)2)6-14-11-3-4-13-7-12(11)15(16)17/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyYOUAUMKFKFILJB-UHFFFAOYSA-N
XLogP3.28
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.28
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-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 55029707
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-4-amine
CID 103704513
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
5-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinoline-5,8-diamine
CID 65246228
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80842747
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80931129
6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114404236
N-[(2,5-difluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10084201

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine (CID 65245868) is N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine is Cc1cc(CNc2ccncc2[N+](=O)[O-])sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
The InChIKey is YOUAUMKFKFILJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-5-10(18-9(8)2)6-14-11-3-4-13-7-12(11)15(16)17/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine has a molecular weight of 263.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 65245868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).