(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide

C18H10N8OS2 — CID 164759983

IUPAC(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]/C(C#N)=N/c1nc2c(s1)-c1sc(N=C(C#N)C#N)nc1OC21CCCCC1
InChIInChI=1S/C18H10N8OS2/c1-22-11(9-21)24-17-25-14-12(28-17)13-15(27-18(14)5-3-2-4-6-18)26-16(29-13)23-10(7-19)8-20/h2-6H2/b24-11+
InChIKeyNMQHKGOREUQFFZ-BHGWPJFGSA-N
MW418.47 g/mol
LogP4.41
Rot. Bonds2

About (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide

(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 164759983) has the molecular formula C18H10N8OS2 and a molecular weight of 418.47 g/mol. Its IUPAC name is (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID164759983
Molecular FormulaC18H10N8OS2
Molecular Weight418.47 g/mol
Exact Mass418.04
IUPAC Name(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]/C(C#N)=N/c1nc2c(s1)-c1sc(N=C(C#N)C#N)nc1OC21CCCCC1
InChIInChI=1S/C18H10N8OS2/c1-22-11(9-21)24-17-25-14-12(28-17)13-15(27-18(14)5-3-2-4-6-18)26-16(29-13)23-10(7-19)8-20/h2-6H2/b24-11+
InChIKeyNMQHKGOREUQFFZ-BHGWPJFGSA-N
XLogP4.41
TPSA135.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide (CID 164759983) is (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]/C(C#N)=N/c1nc2c(s1)-c1sc(N=C(C#N)C#N)nc1OC21CCCCC1.
What is the InChIKey of (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is NMQHKGOREUQFFZ-BHGWPJFGSA-N. The full InChI is InChI=1S/C18H10N8OS2/c1-22-11(9-21)24-17-25-14-12(28-17)13-15(27-18(14)5-3-2-4-6-18)26-16(29-13)23-10(7-19)8-20/h2-6H2/b24-11+.
What are the key properties of (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide?
(1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 418.47 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-(dicyanomethylideneamino)spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 164759983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).