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

C7H11N3O3S2 — CID 102771097

IUPACN-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
SMILESCS(=O)CCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H11N3O3S2/c1-15(13)4-2-3-8-7-9-5-6(14-7)10(11)12/h5H,2-4H2,1H3,(H,8,9)
InChIKeyFHMNCRWXYVLUNF-UHFFFAOYSA-N
MW249.32 g/mol
LogP1.23
Rot. Bonds6

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

N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine (PubChem CID 102771097) has the molecular formula C7H11N3O3S2 and a molecular weight of 249.32 g/mol. Its IUPAC name is N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
PubChem CID102771097
Molecular FormulaC7H11N3O3S2
Molecular Weight249.32 g/mol
Exact Mass249.02
IUPAC NameN-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
SMILESCS(=O)CCCNc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H11N3O3S2/c1-15(13)4-2-3-8-7-9-5-6(14-7)10(11)12/h5H,2-4H2,1H3,(H,8,9)
InChIKeyFHMNCRWXYVLUNF-UHFFFAOYSA-N
XLogP1.23
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.23
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

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',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
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
N-(3-cyclopentylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 106013018
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
N,2-dimethyl-N'-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102771459
N'-cyclohexyl-N'-methyl-N-(5-nitro-1,3-thiazol-2-yl)propane-1,3-diamine
CID 102770507
N-[2-(2-methoxyphenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095277
5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine
CID 102771034

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine (CID 102771097) is N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine is CS(=O)CCCNc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine?
The InChIKey is FHMNCRWXYVLUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3S2/c1-15(13)4-2-3-8-7-9-5-6(14-7)10(11)12/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine?
N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine has a molecular weight of 249.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).