N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C16H21FN2S — CID 103967962

IUPACN-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1cc(F)cc(NC2=NCC3(CCCCC3)CS2)c1
InChIInChI=1S/C16H21FN2S/c1-12-7-13(17)9-14(8-12)19-15-18-10-16(11-20-15)5-3-2-4-6-16/h7-9H,2-6,10-11H2,1H3,(H,18,19)
InChIKeyMKCBYFLIJMPPJM-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.60
Rot. Bonds1

About N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967962) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967962
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC NameN-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESCc1cc(F)cc(NC2=NCC3(CCCCC3)CS2)c1
InChIInChI=1S/C16H21FN2S/c1-12-7-13(17)9-14(8-12)19-15-18-10-16(11-20-15)5-3-2-4-6-16/h7-9H,2-6,10-11H2,1H3,(H,18,19)
InChIKeyMKCBYFLIJMPPJM-UHFFFAOYSA-N
XLogP4.60
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3,5-dimethylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107575996
N-(4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967612
N-(3-bromo-4-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967890
N-(4-bromophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967610
N-(2,4,6-trifluorophenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361736
N-(2-bromo-6-chloro-4-fluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 107614089
N-(4-methylsulfanylphenyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361044
N-(2,4,5-trifluorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967856
N-(4-iodophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967525
N-(4-methoxyphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967536
N-(3,4-dichlorophenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967592
N-(3,5-difluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 113294148

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967962) is N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is Cc1cc(F)cc(NC2=NCC3(CCCCC3)CS2)c1.
What is the InChIKey of N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is MKCBYFLIJMPPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-12-7-13(17)9-14(8-12)19-15-18-10-16(11-20-15)5-3-2-4-6-16/h7-9H,2-6,10-11H2,1H3,(H,18,19).
What are the key properties of N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 292.42 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methylphenyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).