N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide

C19H8N6S3 — CID 164986620

IUPACN-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1cc2sc3c4c(sc3c2s1)C=C(/N=C(\C#N)[N+]#[C-])C4(C)C
InChIInChI=1S/C19H8N6S3/c1-19(2)11(24-12(7-20)22-3)5-9-15(19)17-18(26-9)16-10(27-17)6-14(28-16)25-13(8-21)23-4/h5-6H,1-2H3/b24-12+,25-13?
InChIKeyKGMOIKSMOGGAOR-CBLRSEGQSA-N
MW416.52 g/mol
LogP6.12
Rot. Bonds2

About N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide

N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 164986620) has the molecular formula C19H8N6S3 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound NameN-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID164986620
Molecular FormulaC19H8N6S3
Molecular Weight416.52 g/mol
Exact Mass416.00
IUPAC NameN-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1cc2sc3c4c(sc3c2s1)C=C(/N=C(\C#N)[N+]#[C-])C4(C)C
InChIInChI=1S/C19H8N6S3/c1-19(2)11(24-12(7-20)22-3)5-9-15(19)17-18(26-9)16-10(27-17)6-14(28-16)25-13(8-21)23-4/h5-6H,1-2H3/b24-12+,25-13?
InChIKeyKGMOIKSMOGGAOR-CBLRSEGQSA-N
XLogP6.12
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide with MolForge

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Related Compounds

(1E)-N-[6-[(Z)-[cyano(isocyano)methylidene]amino]spiro[3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-17,1'-cyclohexane]-14-yl]-1-isocyanomethanimidoyl cyanide
CID 164759911
2-[[6-(dicyanomethylideneamino)-13,13,17,17-tetramethyl-3,7,10-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]propanedinitrile
CID 164951286
N-[4-(dicyanomethylideneamino)-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide;2-[4-(dicyanomethylideneamino)spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]iminopropanedinitrile;2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165111372
(2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile
CID 164982263
N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164967549
N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164987281
(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;3-ethyl-5-[[6-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-13,13-dimethyl-3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)
CID 165086858
N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164964612
N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164957410
5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,13,13-tetramethyl-3,10,17-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 165041551
(Z)-3-[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164955129
2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile
CID 164978643

Frequently Asked Questions

What is the IUPAC name of N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide (CID 164986620) is N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1cc2sc3c4c(sc3c2s1)C=C(/N=C(\C#N)[N+]#[C-])C4(C)C.
What is the InChIKey of N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is KGMOIKSMOGGAOR-CBLRSEGQSA-N. The full InChI is InChI=1S/C19H8N6S3/c1-19(2)11(24-12(7-20)22-3)5-9-15(19)17-18(26-9)16-10(27-17)6-14(28-16)25-13(8-21)23-4/h5-6H,1-2H3/b24-12+,25-13?.
What are the key properties of N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide?
N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 416.52 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[cyano(isocyano)methylidene]amino]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 164986620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).