4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine

C11H13N3O2S — CID 67622400

IUPAC4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine
SMILESCC1SC(N)=NC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O2S/c1-7-11(2,13-10(12)17-7)8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3,(H2,12,13)
InChIKeyCLFQWOQSHGAJDZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.26
Rot. Bonds2

About 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine

4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine (PubChem CID 67622400) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine
PubChem CID67622400
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine
SMILESCC1SC(N)=NC1(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O2S/c1-7-11(2,13-10(12)17-7)8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3,(H2,12,13)
InChIKeyCLFQWOQSHGAJDZ-UHFFFAOYSA-N
XLogP2.26
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.26
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 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine?
The IUPAC name of 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine (CID 67622400) is 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine is CC1SC(N)=NC1(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine?
The InChIKey is CLFQWOQSHGAJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-11(2,13-10(12)17-7)8-3-5-9(6-4-8)14(15)16/h3-7H,1-2H3,(H2,12,13).
What are the key properties of 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine?
4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine has a molecular weight of 251.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4-(4-nitrophenyl)-5H-1,3-thiazol-2-amine is sourced from PubChem (CID 67622400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).