N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide

C8H11N5S — CID 12544398

IUPACN'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide
SMILESCc1cn(C)c(SC/C(N)=N/C#N)n1
InChIInChI=1S/C8H11N5S/c1-6-3-13(2)8(12-6)14-4-7(10)11-5-9/h3H,4H2,1-2H3,(H2,10,11)
InChIKeyKAKKHGBSKQNQOR-UHFFFAOYSA-N
MW209.28 g/mol
LogP0.66
Rot. Bonds3

About N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide

N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide (PubChem CID 12544398) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide.

Molecular Properties

Compound NameN'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide
PubChem CID12544398
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC NameN'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide
SMILESCc1cn(C)c(SC/C(N)=N/C#N)n1
InChIInChI=1S/C8H11N5S/c1-6-3-13(2)8(12-6)14-4-7(10)11-5-9/h3H,4H2,1-2H3,(H2,10,11)
InChIKeyKAKKHGBSKQNQOR-UHFFFAOYSA-N
XLogP0.66
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 54183770
CID 54183770
CID 23274160
CID 23274160
CID 163647653
CID 163647653
CID 29893141
CID 29893141
CID 13499383
CID 13499383
CID 21850505
CID 21850505
CID 21850514
CID 21850514
CID 134910311
CID 134910311
CID 104084495
CID 104084495
CID 104084521
CID 104084521
CID 116627161
CID 116627161
CID 329963
CID 329963

Frequently Asked Questions

What is the IUPAC name of N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide?
The IUPAC name of N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide (CID 12544398) is N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide.
What is the SMILES notation for N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide?
The canonical SMILES for N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide is Cc1cn(C)c(SC/C(N)=N/C#N)n1.
What is the InChIKey of N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide?
The InChIKey is KAKKHGBSKQNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-6-3-13(2)8(12-6)14-4-7(10)11-5-9/h3H,4H2,1-2H3,(H2,10,11).
What are the key properties of N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide?
N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide has a molecular weight of 209.28 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-2-(1,4-dimethylimidazol-2-yl)sulfanylethanimidamide is sourced from PubChem (CID 12544398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).