1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine

C13H17N3S — CID 79505067

IUPAC1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
SMILESCc1cccc(N2C(N)=NCC23CCSC3)c1
InChIInChI=1S/C13H17N3S/c1-10-3-2-4-11(7-10)16-12(14)15-8-13(16)5-6-17-9-13/h2-4,7H,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyBQKBIWVWJJIKEW-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.01
Rot. Bonds1

About 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine

1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine (PubChem CID 79505067) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine.

Molecular Properties

Compound Name1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
PubChem CID79505067
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
SMILESCc1cccc(N2C(N)=NCC23CCSC3)c1
InChIInChI=1S/C13H17N3S/c1-10-3-2-4-11(7-10)16-12(14)15-8-13(16)5-6-17-9-13/h2-4,7H,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyBQKBIWVWJJIKEW-UHFFFAOYSA-N
XLogP2.01
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79515023
1-(3-methylphenyl)-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79505673
1'-(3-methylphenyl)spiro[1,3-dihydroindene-2,5'-4H-imidazole]-2'-amine
CID 79500130
1-(3-methoxyphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79514492
1-(3-bromophenyl)-8-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79514337
1-(4-methylphenyl)-9-thia-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79505097
8-methyl-1-(3-methylphenyl)-1,3-diazaspiro[4.6]undec-2-en-2-amine
CID 79504845
8-ethyl-1-(3-methylphenyl)-1,3-diazaspiro[4.6]undec-2-en-2-amine
CID 79500137
1-(2-methoxyphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine
CID 79514719
5-methyl-1-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-2-amine
CID 79500241
1-(3-methylphenyl)-5,5-dipropyl-4H-imidazol-2-amine
CID 79504838
5-cyclopropyl-5-methyl-1-(3-methylphenyl)-4H-imidazol-2-amine
CID 79504692

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
The IUPAC name of 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine (CID 79505067) is 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine.
What is the SMILES notation for 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
The canonical SMILES for 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine is Cc1cccc(N2C(N)=NCC23CCSC3)c1.
What is the InChIKey of 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
The InChIKey is BQKBIWVWJJIKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-3-2-4-11(7-10)16-12(14)15-8-13(16)5-6-17-9-13/h2-4,7H,5-6,8-9H2,1H3,(H2,14,15).
What are the key properties of 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine?
1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine has a molecular weight of 247.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-7-thia-1,3-diazaspiro[4.4]non-2-en-2-amine is sourced from PubChem (CID 79505067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).