N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine

C8H14N4O2S — CID 102771295

IUPACN-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H14N4O2S/c1-6(2)9-3-4-10-8-11-5-7(15-8)12(13)14/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyVAZRYKKUVSXNQW-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.46
Rot. Bonds6

About N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine

N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 102771295) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID102771295
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C8H14N4O2S/c1-6(2)9-3-4-10-8-11-5-7(15-8)12(13)14/h5-6,9H,3-4H2,1-2H3,(H,10,11)
InChIKeyVAZRYKKUVSXNQW-UHFFFAOYSA-N
XLogP1.46
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
N,2-dimethyl-N'-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102771459
N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102771097
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol
CID 102771365
4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
CID 107153381
N-(3-cyclopentylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 106013018
N'-cyclopentyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770791

Frequently Asked Questions

What is the IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine (CID 102771295) is N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine is CC(C)NCCNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is VAZRYKKUVSXNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-6(2)9-3-4-10-8-11-5-7(15-8)12(13)14/h5-6,9H,3-4H2,1-2H3,(H,10,11).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine?
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 230.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 102771295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).