(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide

C14H12N4OS — CID 86753953

IUPAC(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
SMILESNC(=S)c1ncn2c1[C@@H]1CCN1C(=O)c1ccccc1-2
InChIInChI=1S/C14H12N4OS/c15-13(20)11-12-10-5-6-17(10)14(19)8-3-1-2-4-9(8)18(12)7-16-11/h1-4,7,10H,5-6H2,(H2,15,20)/t10-/m0/s1
InChIKeyVSMQVHBJGJVXQH-JTQLQIEISA-N
MW284.34 g/mol
LogP1.41
Rot. Bonds1

About (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide

(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide (PubChem CID 86753953) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide.

Molecular Properties

Compound Name(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
PubChem CID86753953
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide
SMILESNC(=S)c1ncn2c1[C@@H]1CCN1C(=O)c1ccccc1-2
InChIInChI=1S/C14H12N4OS/c15-13(20)11-12-10-5-6-17(10)14(19)8-3-1-2-4-9(8)18(12)7-16-11/h1-4,7,10H,5-6H2,(H2,15,20)/t10-/m0/s1
InChIKeyVSMQVHBJGJVXQH-JTQLQIEISA-N
XLogP1.41
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide?
The IUPAC name of (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide (CID 86753953) is (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide.
What is the SMILES notation for (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide?
The canonical SMILES for (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide is NC(=S)c1ncn2c1[C@@H]1CCN1C(=O)c1ccccc1-2.
What is the InChIKey of (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide?
The InChIKey is VSMQVHBJGJVXQH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12N4OS/c15-13(20)11-12-10-5-6-17(10)14(19)8-3-1-2-4-9(8)18(12)7-16-11/h1-4,7,10H,5-6H2,(H2,15,20)/t10-/m0/s1.
What are the key properties of (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide?
(7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide has a molecular weight of 284.34 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-oxo-2,4,10-triazatetracyclo[10.4.0.02,6.07,10]hexadeca-1(16),3,5,12,14-pentaene-5-carbothioamide is sourced from PubChem (CID 86753953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).