carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile

C26H27BrN6S2 — CID 159776564

IUPACcarbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile
SMILESN#CBr.N#CN1CCS/C1=N\C1CCc2ccccc21.c1ccc2c(c1)CCC2NC1=NCCS1
InChIInChI=1S/C13H13N3S.C12H14N2S.CBrN/c14-9-16-7-8-17-13(16)15-12-6-5-10-3-1-2-4-11(10)12;1-2-4-10-9(3-1)5-6-11(10)14-12-13-7-8-15-12;2-1-3/h1-4,12H,5-8H2;1-4,11H,5-8H2,(H,13,14);/b15-13-;;
InChIKeyNGUYARKDEGWFQP-FQGJLALVSA-N
MW567.58 g/mol
LogP5.79
Rot. Bonds2

About carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile

carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile (PubChem CID 159776564) has the molecular formula C26H27BrN6S2 and a molecular weight of 567.58 g/mol. Its IUPAC name is carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile.

Molecular Properties

Compound Namecarbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile
PubChem CID159776564
Molecular FormulaC26H27BrN6S2
Molecular Weight567.58 g/mol
Exact Mass566.09
IUPAC Namecarbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile
SMILESN#CBr.N#CN1CCS/C1=N\C1CCc2ccccc21.c1ccc2c(c1)CCC2NC1=NCCS1
InChIInChI=1S/C13H13N3S.C12H14N2S.CBrN/c14-9-16-7-8-17-13(16)15-12-6-5-10-3-1-2-4-11(10)12;1-2-4-10-9(3-1)5-6-11(10)14-12-13-7-8-15-12;2-1-3/h1-4,12H,5-8H2;1-4,11H,5-8H2,(H,13,14);/b15-13-;;
InChIKeyNGUYARKDEGWFQP-FQGJLALVSA-N
XLogP5.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile?
The IUPAC name of carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile (CID 159776564) is carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile.
What is the SMILES notation for carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile?
The canonical SMILES for carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile is N#CBr.N#CN1CCS/C1=N\C1CCc2ccccc21.c1ccc2c(c1)CCC2NC1=NCCS1.
What is the InChIKey of carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile?
The InChIKey is NGUYARKDEGWFQP-FQGJLALVSA-N. The full InChI is InChI=1S/C13H13N3S.C12H14N2S.CBrN/c14-9-16-7-8-17-13(16)15-12-6-5-10-3-1-2-4-11(10)12;1-2-4-10-9(3-1)5-6-11(10)14-12-13-7-8-15-12;2-1-3/h1-4,12H,5-8H2;1-4,11H,5-8H2,(H,13,14);/b15-13-;;.
What are the key properties of carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile?
carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile has a molecular weight of 567.58 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;N-(2,3-dihydro-1H-inden-1-yl)-4,5-dihydro-1,3-thiazol-2-amine;2-(2,3-dihydro-1H-inden-1-ylimino)-1,3-thiazolidine-3-carbonitrile is sourced from PubChem (CID 159776564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).