N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine

C13H17BrN2S2 — CID 136688133

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESBrc1ccc(CC/N=C2/NC3(CCCC3)CS2)s1
InChIInChI=1S/C13H17BrN2S2/c14-11-4-3-10(18-11)5-8-15-12-16-13(9-17-12)6-1-2-7-13/h3-4H,1-2,5-9H2,(H,15,16)
InChIKeyPLVMURDBAULROC-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.06
Rot. Bonds3

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine

N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine (PubChem CID 136688133) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
PubChem CID136688133
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
SMILESBrc1ccc(CC/N=C2/NC3(CCCC3)CS2)s1
InChIInChI=1S/C13H17BrN2S2/c14-11-4-3-10(18-11)5-8-15-12-16-13(9-17-12)6-1-2-7-13/h3-4H,1-2,5-9H2,(H,15,16)
InChIKeyPLVMURDBAULROC-UHFFFAOYSA-N
XLogP4.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819474
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 137000560
N-propan-2-yl-3-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)propanamide
CID 136713451
10-[2-(5-bromothiophen-2-yl)ethyl]-6,10-diazaspiro[4.6]undecane
CID 106044171
N-tert-butyl-3-(3-thia-1-azaspiro[4.5]decan-2-ylideneamino)propanamide
CID 136713462
N-[(5-ethylthiophen-2-yl)methyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136883446
N-[(2-methylcyclopentyl)methyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136998917
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136850069
N-(1-ethylcyclobutyl)-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136996707
N-[(3-methoxyoxolan-3-yl)methyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136817020
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
N,2,2-trimethyl-3-(3-thia-1-azaspiro[4.4]nonan-2-ylideneamino)propanamide
CID 136817713

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine (CID 136688133) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine is Brc1ccc(CC/N=C2/NC3(CCCC3)CS2)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
The InChIKey is PLVMURDBAULROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c14-11-4-3-10(18-11)5-8-15-12-16-13(9-17-12)6-1-2-7-13/h3-4H,1-2,5-9H2,(H,15,16).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine has a molecular weight of 345.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine is sourced from PubChem (CID 136688133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).