7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

C16H13N5S2 — CID 24851008

IUPAC7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
SMILESS=c1[nH]nc2c3c4c(sc3nc(-c3ccncc3)n12)CCCC4
InChIInChI=1S/C16H13N5S2/c22-16-20-19-14-12-10-3-1-2-4-11(10)23-15(12)18-13(21(14)16)9-5-7-17-8-6-9/h5-8H,1-4H2,(H,20,22)
InChIKeyURFPXLHMVKUVCS-UHFFFAOYSA-N
MW339.45 g/mol
LogP3.94
Rot. Bonds1

About 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione (PubChem CID 24851008) has the molecular formula C16H13N5S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione.

Molecular Properties

Compound Name7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
PubChem CID24851008
Molecular FormulaC16H13N5S2
Molecular Weight339.45 g/mol
Exact Mass339.06
IUPAC Name7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
SMILESS=c1[nH]nc2c3c4c(sc3nc(-c3ccncc3)n12)CCCC4
InChIInChI=1S/C16H13N5S2/c22-16-20-19-14-12-10-3-1-2-4-11(10)23-15(12)18-13(21(14)16)9-5-7-17-8-6-9/h5-8H,1-4H2,(H,20,22)
InChIKeyURFPXLHMVKUVCS-UHFFFAOYSA-N
XLogP3.94
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione with MolForge

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Related Compounds

4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 946996
4-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 155807821
3-(12-oxo-10-pyridin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoic acid
CID 28900513
N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 71576122
4-piperidin-1-yl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 46237913
13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
CID 948058
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 123744824
3-amino-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5336497
6-(4-methoxyphenyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,10(14)-tetraen-8-one
CID 16637395
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 51285644
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The IUPAC name of 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione (CID 24851008) is 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione.
What is the SMILES notation for 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The canonical SMILES for 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione is S=c1[nH]nc2c3c4c(sc3nc(-c3ccncc3)n12)CCCC4.
What is the InChIKey of 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The InChIKey is URFPXLHMVKUVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S2/c22-16-20-19-14-12-10-3-1-2-4-11(10)23-15(12)18-13(21(14)16)9-5-7-17-8-6-9/h5-8H,1-4H2,(H,20,22).
What are the key properties of 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione has a molecular weight of 339.45 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione is sourced from PubChem (CID 24851008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).