9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

C24H27N3O3S — CID 175635308

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILES[H]/N=C(\C=NS)C(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2
InChIInChI=1S/C24H27N3O3S/c1-4-5-17-10-15(2)21(16(3)11-17)22-19(28)12-24(13-20(22)29)6-8-27(9-7-24)23(30)18(25)14-26-31/h10-11,14,22,25,31H,6-9,12-13H2,1-3H3/b25-18+,26-14?
InChIKeyUVWIYNQDLZCOFB-YAZIFZCDSA-N
MW437.57 g/mol
LogP3.23
Rot. Bonds3

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 175635308) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID175635308
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILES[H]/N=C(\C=NS)C(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2
InChIInChI=1S/C24H27N3O3S/c1-4-5-17-10-15(2)21(16(3)11-17)22-19(28)12-24(13-20(22)29)6-8-27(9-7-24)23(30)18(25)14-26-31/h10-11,14,22,25,31H,6-9,12-13H2,1-3H3/b25-18+,26-14?
InChIKeyUVWIYNQDLZCOFB-YAZIFZCDSA-N
XLogP3.23
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 175635308) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is [H]/N=C(\C=NS)C(=O)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is UVWIYNQDLZCOFB-YAZIFZCDSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-5-17-10-15(2)21(16(3)11-17)22-19(28)12-24(13-20(22)29)6-8-27(9-7-24)23(30)18(25)14-26-31/h10-11,14,22,25,31H,6-9,12-13H2,1-3H3/b25-18+,26-14?.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 437.57 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-imino-3-sulfanyliminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 175635308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).