N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine

C7H12N4O2S — CID 102770364

IUPACN',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESCN(C)CCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H12N4O2S/c1-10(2)4-3-8-7-9-5-6(14-7)11(12)13/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyAHYYEDXPDFXWBC-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.02
Rot. Bonds5

About N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine

N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine (PubChem CID 102770364) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
PubChem CID102770364
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC NameN',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
SMILESCN(C)CCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H12N4O2S/c1-10(2)4-3-8-7-9-5-6(14-7)11(12)13/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyAHYYEDXPDFXWBC-UHFFFAOYSA-N
XLogP1.02
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.02
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',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine (CID 102770364) is N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine is CN(C)CCNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine?
The InChIKey is AHYYEDXPDFXWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-10(2)4-3-8-7-9-5-6(14-7)11(12)13/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine?
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine has a molecular weight of 216.27 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 102770364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).