4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid

C17H18N2OS — CID 144649324

IUPAC4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid
SMILESCN1CC2(C)CC23c2cccc4c2c(cn4C(=O)S)CC13
InChIInChI=1S/C17H18N2OS/c1-16-8-17(16)11-4-3-5-12-14(11)10(7-19(12)15(20)21)6-13(17)18(2)9-16/h3-5,7,13H,6,8-9H2,1-2H3,(H,20,21)
InChIKeyARKYCEKVYPNTBV-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.06
Rot. Bonds

About 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid

4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid (PubChem CID 144649324) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid.

Molecular Properties

Compound Name4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid
PubChem CID144649324
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid
SMILESCN1CC2(C)CC23c2cccc4c2c(cn4C(=O)S)CC13
InChIInChI=1S/C17H18N2OS/c1-16-8-17(16)11-4-3-5-12-14(11)10(7-19(12)15(20)21)6-13(17)18(2)9-16/h3-5,7,13H,6,8-9H2,1-2H3,(H,20,21)
InChIKeyARKYCEKVYPNTBV-UHFFFAOYSA-N
XLogP3.06
TPSA25.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid?
The IUPAC name of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid (CID 144649324) is 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid.
What is the SMILES notation for 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid?
The canonical SMILES for 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid is CN1CC2(C)CC23c2cccc4c2c(cn4C(=O)S)CC13.
What is the InChIKey of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid?
The InChIKey is ARKYCEKVYPNTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-16-8-17(16)11-4-3-5-12-14(11)10(7-19(12)15(20)21)6-13(17)18(2)9-16/h3-5,7,13H,6,8-9H2,1-2H3,(H,20,21).
What are the key properties of 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid?
4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid has a molecular weight of 298.41 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-11-carbothioic S-acid is sourced from PubChem (CID 144649324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).