7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C19H18N4OS — CID 123701832

IUPAC7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES[C-]#[N+]c1cc(N2C(=O)C3(CCC3)N(c3ccc(C)cc3)C2=S)cn1C
InChIInChI=1S/C19H18N4OS/c1-13-5-7-14(8-6-13)23-18(25)22(17(24)19(23)9-4-10-19)15-11-16(20-2)21(3)12-15/h5-8,11-12H,4,9-10H2,1,3H3
InChIKeyHVFZTCJRTCXXRI-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.95
Rot. Bonds2

About 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 123701832) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID123701832
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES[C-]#[N+]c1cc(N2C(=O)C3(CCC3)N(c3ccc(C)cc3)C2=S)cn1C
InChIInChI=1S/C19H18N4OS/c1-13-5-7-14(8-6-13)23-18(25)22(17(24)19(23)9-4-10-19)15-11-16(20-2)21(3)12-15/h5-8,11-12H,4,9-10H2,1,3H3
InChIKeyHVFZTCJRTCXXRI-UHFFFAOYSA-N
XLogP3.95
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 123701832) is 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is [C-]#[N+]c1cc(N2C(=O)C3(CCC3)N(c3ccc(C)cc3)C2=S)cn1C.
What is the InChIKey of 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is HVFZTCJRTCXXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-13-5-7-14(8-6-13)23-18(25)22(17(24)19(23)9-4-10-19)15-11-16(20-2)21(3)12-15/h5-8,11-12H,4,9-10H2,1,3H3.
What are the key properties of 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 350.45 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-isocyano-1-methylpyrrol-3-yl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 123701832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).