N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine

C9H8BrN3O2S2 — CID 103095288

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCc2ccc(Br)s2)s1
InChIInChI=1S/C9H8BrN3O2S2/c10-7-2-1-6(16-7)3-4-11-9-12-5-8(17-9)13(14)15/h1-2,5H,3-4H2,(H,11,12)
InChIKeyAVXDOZUECFILBA-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.53
Rot. Bonds5

About N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 103095288) has the molecular formula C9H8BrN3O2S2 and a molecular weight of 334.22 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID103095288
Molecular FormulaC9H8BrN3O2S2
Molecular Weight334.22 g/mol
Exact Mass332.92
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCc2ccc(Br)s2)s1
InChIInChI=1S/C9H8BrN3O2S2/c10-7-2-1-6(16-7)3-4-11-9-12-5-8(17-9)13(14)15/h1-2,5H,3-4H2,(H,11,12)
InChIKeyAVXDOZUECFILBA-UHFFFAOYSA-N
XLogP3.53
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.53
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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Related Compounds

3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
N-[2-(2-methoxyphenyl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095277
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
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
6-[2-(5-bromothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106049011
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
2-bromo-5-(2-nitroethyl)thiophene
CID 14929134
N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102771097
N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine
CID 114139533
N-[2-(5-bromothiophen-2-yl)ethyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 114140159
N-(furan-3-ylmethyl)-5-nitro-1,3-thiazol-2-amine
CID 102771145

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine (CID 103095288) is N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(NCCc2ccc(Br)s2)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is AVXDOZUECFILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2S2/c10-7-2-1-6(16-7)3-4-11-9-12-5-8(17-9)13(14)15/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 334.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 103095288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).