3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one

C14H23N5OS — CID 71612775

IUPAC3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one
SMILESCC(C)N1Cc2c3n(c(=S)[nH]c2=O)CN(C(C)C)CN3C1
InChIInChI=1S/C14H23N5OS/c1-9(2)16-5-11-12(20)15-14(21)19-8-17(10(3)4)7-18(6-16)13(11)19/h9-10H,5-8H2,1-4H3,(H,15,20,21)
InChIKeyHUKNBBIBIJQXAP-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.53
Rot. Bonds2

About 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one

3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one (PubChem CID 71612775) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one.

Molecular Properties

Compound Name3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one
PubChem CID71612775
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one
SMILESCC(C)N1Cc2c3n(c(=S)[nH]c2=O)CN(C(C)C)CN3C1
InChIInChI=1S/C14H23N5OS/c1-9(2)16-5-11-12(20)15-14(21)19-8-17(10(3)4)7-18(6-16)13(11)19/h9-10H,5-8H2,1-4H3,(H,15,20,21)
InChIKeyHUKNBBIBIJQXAP-UHFFFAOYSA-N
XLogP1.53
TPSA47.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one?
The IUPAC name of 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one (CID 71612775) is 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one.
What is the SMILES notation for 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one?
The canonical SMILES for 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one is CC(C)N1Cc2c3n(c(=S)[nH]c2=O)CN(C(C)C)CN3C1.
What is the InChIKey of 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one?
The InChIKey is HUKNBBIBIJQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-9(2)16-5-11-12(20)15-14(21)19-8-17(10(3)4)7-18(6-16)13(11)19/h9-10H,5-8H2,1-4H3,(H,15,20,21).
What are the key properties of 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one?
3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one has a molecular weight of 309.44 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-di(propan-2-yl)-6-sulfanylidene-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-8-one is sourced from PubChem (CID 71612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).