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

C6H9N3O2S2 — CID 102770820

IUPACN-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
SMILESCSCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H9N3O2S2/c1-12-3-2-7-6-8-4-5(13-6)9(10)11/h4H,2-3H2,1H3,(H,7,8)
InChIKeyCMNPJIGKBQYNKU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.83
Rot. Bonds5

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

N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine (PubChem CID 102770820) has the molecular formula C6H9N3O2S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
PubChem CID102770820
Molecular FormulaC6H9N3O2S2
Molecular Weight219.29 g/mol
Exact Mass219.01
IUPAC NameN-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
SMILESCSCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C6H9N3O2S2/c1-12-3-2-7-6-8-4-5(13-6)9(10)11/h4H,2-3H2,1H3,(H,7,8)
InChIKeyCMNPJIGKBQYNKU-UHFFFAOYSA-N
XLogP1.83
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'}

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Related Compounds

N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102771097
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
N,2-dimethyl-N'-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102771459
N-(2-methyl-2-methylsulfonylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770921
N'-cyclopentyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770791
N-[2-(2-methoxyphenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095277

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine (CID 102770820) is N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine is CSCCNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine?
The InChIKey is CMNPJIGKBQYNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S2/c1-12-3-2-7-6-8-4-5(13-6)9(10)11/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine?
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine has a molecular weight of 219.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102770820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).