N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C10H9N3O2S — CID 560762

IUPACN-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C10H9N3O2S/c1-11-10-12-9(6-16-10)7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H,11,12)
InChIKeyHXAVFNKEMFPELQ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.76
Rot. Bonds3

About N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 560762) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID560762
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC NameN-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C10H9N3O2S/c1-11-10-12-9(6-16-10)7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H,11,12)
InChIKeyHXAVFNKEMFPELQ-UHFFFAOYSA-N
XLogP2.76
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 560762) is N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine is CNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is HXAVFNKEMFPELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-11-10-12-9(6-16-10)7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H,11,12).
What are the key properties of N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 235.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 560762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).