N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine

C11H11N3O2S — CID 62544163

IUPACN-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine
SMILESCNCc1nc(-c2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H11N3O2S/c1-12-6-11-13-9(7-17-11)8-4-2-3-5-10(8)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyYKVIAPBFNPGZTH-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.44
Rot. Bonds4

About N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine

N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine (PubChem CID 62544163) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine
PubChem CID62544163
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine
SMILESCNCc1nc(-c2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H11N3O2S/c1-12-6-11-13-9(7-17-11)8-4-2-3-5-10(8)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyYKVIAPBFNPGZTH-UHFFFAOYSA-N
XLogP2.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.44
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-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 61338780
4-(2-nitrophenyl)-N-propyl-1,3-thiazol-2-amine
CID 62942170
1-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 4212091
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3945437
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]ethanol
CID 63379311
2-bromo-N-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 10450021
N-methyl-1-[2-(2-nitrophenyl)pyrimidin-4-yl]methanamine
CID 55109588
[4-(2-methylphenyl)-1,3-thiazol-2-yl]methylhydrazine
CID 53275090
N-methyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]methanamine
CID 4660258
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
1-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62543515

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine (CID 62544163) is N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine is CNCc1nc(-c2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
The InChIKey is YKVIAPBFNPGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-12-6-11-13-9(7-17-11)8-4-2-3-5-10(8)14(15)16/h2-5,7,12H,6H2,1H3.
What are the key properties of N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine has a molecular weight of 249.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 62544163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).