N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine

C11H17N3O3S — CID 19827737

IUPACN-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine
SMILESCCOc1nsc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3S/c1-2-17-10-9(14(15)16)11(18-13-10)12-8-6-4-3-5-7-8/h8,12H,2-7H2,1H3
InChIKeyGHVKUPPLCZFNKW-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.19
Rot. Bonds5

About N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine

N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine (PubChem CID 19827737) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine
PubChem CID19827737
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine
SMILESCCOc1nsc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3S/c1-2-17-10-9(14(15)16)11(18-13-10)12-8-6-4-3-5-7-8/h8,12H,2-7H2,1H3
InChIKeyGHVKUPPLCZFNKW-UHFFFAOYSA-N
XLogP3.19
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine?
The IUPAC name of N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine (CID 19827737) is N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine.
What is the SMILES notation for N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine?
The canonical SMILES for N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine is CCOc1nsc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine?
The InChIKey is GHVKUPPLCZFNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-17-10-9(14(15)16)11(18-13-10)12-8-6-4-3-5-7-8/h8,12H,2-7H2,1H3.
What are the key properties of N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine?
N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine has a molecular weight of 271.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-ethoxy-4-nitro-1,2-thiazol-5-amine is sourced from PubChem (CID 19827737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).