9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one

C15H14N4OS — CID 753845

IUPAC9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
SMILESCC1(C)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21
InChIInChI=1S/C15H14N4OS/c1-15(2)7-8-5-3-4-6-9(8)11-10(15)12(20)19-13(16-11)17-18-14(19)21/h3-6H,7H2,1-2H3,(H,16,17)(H,18,21)
InChIKeyPHWBWILDBROEBT-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.58
Rot. Bonds

About 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one

9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one (PubChem CID 753845) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one.

Molecular Properties

Compound Name9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
PubChem CID753845
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
SMILESCC1(C)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21
InChIInChI=1S/C15H14N4OS/c1-15(2)7-8-5-3-4-6-9(8)11-10(15)12(20)19-13(16-11)17-18-14(19)21/h3-6H,7H2,1-2H3,(H,16,17)(H,18,21)
InChIKeyPHWBWILDBROEBT-UHFFFAOYSA-N
XLogP2.58
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one with MolForge

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CID 2967407
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CID 753844
CID 753844

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The IUPAC name of 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one (CID 753845) is 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one.
What is the SMILES notation for 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The canonical SMILES for 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one is CC1(C)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21.
What is the InChIKey of 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The InChIKey is PHWBWILDBROEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-15(2)7-8-5-3-4-6-9(8)11-10(15)12(20)19-13(16-11)17-18-14(19)21/h3-6H,7H2,1-2H3,(H,16,17)(H,18,21).
What are the key properties of 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one has a molecular weight of 298.37 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one is sourced from PubChem (CID 753845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).