N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

C14H17ClN2S — CID 62525170

IUPACN-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCCC3)CS2)c(Cl)c1
InChIInChI=1S/C14H17ClN2S/c1-10-4-5-12(11(15)8-10)16-13-17-14(9-18-13)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyUBCDGVCNXGIOPX-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.48
Rot. Bonds1

About N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine

N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (PubChem CID 62525170) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
PubChem CID62525170
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC NameN-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESCc1ccc(NC2=NC3(CCCC3)CS2)c(Cl)c1
InChIInChI=1S/C14H17ClN2S/c1-10-4-5-12(11(15)8-10)16-13-17-14(9-18-13)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyUBCDGVCNXGIOPX-UHFFFAOYSA-N
XLogP4.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine (CID 62525170) is N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is Cc1ccc(NC2=NC3(CCCC3)CS2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The InChIKey is UBCDGVCNXGIOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-10-4-5-12(11(15)8-10)16-13-17-14(9-18-13)6-2-3-7-14/h4-5,8H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine has a molecular weight of 280.82 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-thia-1-azaspiro[4.4]non-1-en-2-amine is sourced from PubChem (CID 62525170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).