N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide

C14N10S3 — CID 164974234

IUPACN-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1nc2c3nsnc3c3nc(N=C(C#N)C#N)sc3c2s1
InChIInChI=1S/C14N10S3/c1-18-6(4-17)20-14-22-10-8-7(23-27-24-8)9-11(12(10)26-14)25-13(21-9)19-5(2-15)3-16
InChIKeyDXIRFIPJQSIUKT-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.50
Rot. Bonds2

About N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide

N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 164974234) has the molecular formula C14N10S3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound NameN-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID164974234
Molecular FormulaC14N10S3
Molecular Weight404.43 g/mol
Exact Mass403.95
IUPAC NameN-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1nc2c3nsnc3c3nc(N=C(C#N)C#N)sc3c2s1
InChIInChI=1S/C14N10S3/c1-18-6(4-17)20-14-22-10-8-7(23-27-24-8)9-11(12(10)26-14)25-13(21-9)19-5(2-15)3-16
InChIKeyDXIRFIPJQSIUKT-UHFFFAOYSA-N
XLogP3.50
TPSA152.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide (CID 164974234) is N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1nc2c3nsnc3c3nc(N=C(C#N)C#N)sc3c2s1.
What is the InChIKey of N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is DXIRFIPJQSIUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14N10S3/c1-18-6(4-17)20-14-22-10-8-7(23-27-24-8)9-11(12(10)26-14)25-13(21-9)19-5(2-15)3-16.
What are the key properties of N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide?
N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 404.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-(dicyanomethylideneamino)-4,10,13-trithia-3,5,8,15-tetrazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 164974234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).