1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone

C17H19N3O2S2 — CID 23605097

IUPAC1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2C
InChIInChI=1S/C17H19N3O2S2/c1-10-6-8-14(9-7-10)20-17(24-16(18-20)13(4)22)19(5)11(2)15(23-17)12(3)21/h6-9H,1-5H3
InChIKeyRMGFECJSHLGYSP-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.56
Rot. Bonds3

About 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone

1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone (PubChem CID 23605097) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone
PubChem CID23605097
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2C
InChIInChI=1S/C17H19N3O2S2/c1-10-6-8-14(9-7-10)20-17(24-16(18-20)13(4)22)19(5)11(2)15(23-17)12(3)21/h6-9H,1-5H3
InChIKeyRMGFECJSHLGYSP-UHFFFAOYSA-N
XLogP3.56
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
The IUPAC name of 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone (CID 23605097) is 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone.
What is the SMILES notation for 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
The canonical SMILES for 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)C2(S1)SC(C(C)=O)=C(C)N2C.
What is the InChIKey of 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
The InChIKey is RMGFECJSHLGYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-10-6-8-14(9-7-10)20-17(24-16(18-20)13(4)22)19(5)11(2)15(23-17)12(3)21/h6-9H,1-5H3.
What are the key properties of 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone?
1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone has a molecular weight of 361.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-8,9-dimethyl-4-(4-methylphenyl)-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethanone is sourced from PubChem (CID 23605097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).