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

C11H11N3O2S — CID 4550670

IUPACN-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
SMILESCNCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C11H11N3O2S/c1-12-6-11-13-10(7-17-11)8-2-4-9(5-3-8)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyZAJCQRCJBXNORC-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.44
Rot. Bonds4

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

N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine (PubChem CID 4550670) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
PubChem CID4550670
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
SMILESCNCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C11H11N3O2S/c1-12-6-11-13-10(7-17-11)8-2-4-9(5-3-8)14(15)16/h2-5,7,12H,6H2,1H3
InChIKeyZAJCQRCJBXNORC-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-methylphenyl)-1,3-thiazol-2-yl]methanamine
CID 4660258
4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
CID 174450675
N-methyl-1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 62544163
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
N-methyl-1-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]methanamine
CID 3528202
4-[2-(methylaminomethyl)-1,3-thiazol-4-yl]-N-phenylaniline;hydrochloride
CID 67215069
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
CID 63332999
N,N-dimethyl-1-[4-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanamine
CID 5270984
1-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-3-(4-nitrophenyl)urea
CID 47076384
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
2-methyl-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 103097271

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine (CID 4550670) is N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine is CNCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
The InChIKey is ZAJCQRCJBXNORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-12-6-11-13-10(7-17-11)8-2-4-9(5-3-8)14(15)16/h2-5,7,12H,6H2,1H3.
What are the key properties of N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine?
N-methyl-1-[4-(4-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-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 4550670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).