N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine

C9H15N3O2S — CID 102770556

IUPACN-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
SMILESCC(C)CCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O2S/c1-7(2)4-3-5-10-9-11-6-8(15-9)12(13)14/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyMTXVWXCFWZMITD-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.90
Rot. Bonds6

About N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine

N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine (PubChem CID 102770556) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
PubChem CID102770556
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
SMILESCC(C)CCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N3O2S/c1-7(2)4-3-5-10-9-11-6-8(15-9)12(13)14/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyMTXVWXCFWZMITD-UHFFFAOYSA-N
XLogP2.90
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine (CID 102770556) is N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine is CC(C)CCCNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine?
The InChIKey is MTXVWXCFWZMITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7(2)4-3-5-10-9-11-6-8(15-9)12(13)14/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine?
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine has a molecular weight of 229.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102770556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).