N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide

C13H20N4S — CID 54132417

IUPACN'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCCCC(C)(C)c1nsc(N=CN(C)C)c1C#N
InChIInChI=1S/C13H20N4S/c1-6-7-13(2,3)11-10(8-14)12(18-16-11)15-9-17(4)5/h9H,6-7H2,1-5H3
InChIKeyNVGZJYCQAIMYIN-UHFFFAOYSA-N
MW264.40 g/mol
LogP3.31
Rot. Bonds5

About N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide

N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 54132417) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
PubChem CID54132417
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC NameN'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
SMILESCCCC(C)(C)c1nsc(N=CN(C)C)c1C#N
InChIInChI=1S/C13H20N4S/c1-6-7-13(2,3)11-10(8-14)12(18-16-11)15-9-17(4)5/h9H,6-7H2,1-5H3
InChIKeyNVGZJYCQAIMYIN-UHFFFAOYSA-N
XLogP3.31
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylfluoroformamidine
CID 54182572
N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride
CID 21426761
5-Amino-4-cyano-3-(1,1-dimethylbutyl)isothiazole
CID 21426747
N'-[4-cyano-3-(2-methylpropyl)-1,2-thiazol-5-yl]-N,N-dimethylcarbamimidoyl chloride
CID 53724288
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylformamidine
CID 53831052
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylcyanoformamidine
CID 53839858
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 53844528
N'-(4-cyano-3-propyl-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 53949652
N'-(3-tert-butyl-4-cyano-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 54107383
4-cyano-3-(1,1-dimethylbutyl)-5-[N-(ethoxymethylene)amino] isothiazole
CID 54317682
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylbromoformamidine
CID 54384183
N'-(4-cyano-3-ethyl-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 54431897

Frequently Asked Questions

What is the IUPAC name of N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide (CID 54132417) is N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide is CCCC(C)(C)c1nsc(N=CN(C)C)c1C#N.
What is the InChIKey of N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide?
The InChIKey is NVGZJYCQAIMYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-6-7-13(2,3)11-10(8-14)12(18-16-11)15-9-17(4)5/h9H,6-7H2,1-5H3.
What are the key properties of N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide?
N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 264.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 54132417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).