12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid

C16H18N2OS — CID 87629077

IUPAC12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)S)C3CCC1
InChIInChI=1S/C16H18N2OS/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)17(13)7-8-18(14)16(19)20/h5-6,9,14H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyPEOMSPRJEOANSB-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.69
Rot. Bonds

About 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid

12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid (PubChem CID 87629077) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid.

Molecular Properties

Compound Name12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
PubChem CID87629077
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)S)C3CCC1
InChIInChI=1S/C16H18N2OS/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)17(13)7-8-18(14)16(19)20/h5-6,9,14H,2-4,7-8H2,1H3,(H,19,20)
InChIKeyPEOMSPRJEOANSB-UHFFFAOYSA-N
XLogP3.69
TPSA25.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid?
The IUPAC name of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid (CID 87629077) is 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid.
What is the SMILES notation for 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid?
The canonical SMILES for 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid is Cc1ccc2c(c1)c1c3n2CCN(C(=O)S)C3CCC1.
What is the InChIKey of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid?
The InChIKey is PEOMSPRJEOANSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)17(13)7-8-18(14)16(19)20/h5-6,9,14H,2-4,7-8H2,1H3,(H,19,20).
What are the key properties of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid?
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid has a molecular weight of 286.40 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid is sourced from PubChem (CID 87629077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).