N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine

C8H13N3O4S2 — CID 102770921

IUPACN-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine
SMILESCC(C)(CNc1ncc([N+](=O)[O-])s1)S(C)(=O)=O
InChIInChI=1S/C8H13N3O4S2/c1-8(2,17(3,14)15)5-10-7-9-4-6(16-7)11(12)13/h4H,5H2,1-3H3,(H,9,10)
InChIKeyQRRBATDPMFUQNZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.29
Rot. Bonds5

About N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine

N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine (PubChem CID 102770921) has the molecular formula C8H13N3O4S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine
PubChem CID102770921
Molecular FormulaC8H13N3O4S2
Molecular Weight279.34 g/mol
Exact Mass279.03
IUPAC NameN-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine
SMILESCC(C)(CNc1ncc([N+](=O)[O-])s1)S(C)(=O)=O
InChIInChI=1S/C8H13N3O4S2/c1-8(2,17(3,14)15)5-10-7-9-4-6(16-7)11(12)13/h4H,5H2,1-3H3,(H,9,10)
InChIKeyQRRBATDPMFUQNZ-UHFFFAOYSA-N
XLogP1.29
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-(dimethylamino)-2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-2-ol
CID 114149789
N-(2-methyl-2-thiophen-2-ylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770946
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitro-1,3-thiazol-2-amine
CID 106373712
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
N-(1-methoxy-2-methylpropan-2-yl)-5-nitro-1,3-thiazol-2-amine
CID 102771057
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
N,2-dimethyl-N'-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102771459

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine (CID 102770921) is N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine is CC(C)(CNc1ncc([N+](=O)[O-])s1)S(C)(=O)=O.
What is the InChIKey of N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine?
The InChIKey is QRRBATDPMFUQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S2/c1-8(2,17(3,14)15)5-10-7-9-4-6(16-7)11(12)13/h4H,5H2,1-3H3,(H,9,10).
What are the key properties of N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine?
N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine has a molecular weight of 279.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102770921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).