N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

C13H13BrCl2N2S — CID 107791726

IUPACN-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESClc1c(Br)ccc(NC2=NC3(CCCC3)CS2)c1Cl
InChIInChI=1S/C13H13BrCl2N2S/c14-8-3-4-9(11(16)10(8)15)17-12-18-13(7-19-12)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,17,18)
InChIKeyMPPOLESGTVZFCQ-UHFFFAOYSA-N
MW380.14 g/mol
LogP5.58
Rot. Bonds1

About N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (PubChem CID 107791726) has the molecular formula C13H13BrCl2N2S and a molecular weight of 380.14 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
PubChem CID107791726
Molecular FormulaC13H13BrCl2N2S
Molecular Weight380.14 g/mol
Exact Mass377.94
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESClc1c(Br)ccc(NC2=NC3(CCCC3)CS2)c1Cl
InChIInChI=1S/C13H13BrCl2N2S/c14-8-3-4-9(11(16)10(8)15)17-12-18-13(7-19-12)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,17,18)
InChIKeyMPPOLESGTVZFCQ-UHFFFAOYSA-N
XLogP5.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.14
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62527102
N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62525170
N-(5-bromo-2-fluorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 55081376
N-(3,5-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62524652
N-(2,6-dichlorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 65499433
N-(2-chloro-5-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62517518
N-(2-bromo-6-fluorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 107601465
N-(2,4-dimethoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62522943
N-(5-bromo-2-chlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106298479
N-(4-fluoro-2-methoxyphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
CID 62516977
N-(2,3-difluorophenyl)-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 62526066
N-(2,4-dichlorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
CID 106297662

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (CID 107791726) is N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is Clc1c(Br)ccc(NC2=NC3(CCCC3)CS2)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The InChIKey is MPPOLESGTVZFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N2S/c14-8-3-4-9(11(16)10(8)15)17-12-18-13(7-19-12)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,17,18).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine has a molecular weight of 380.14 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is sourced from PubChem (CID 107791726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).