N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride

C9H11ClN4S — CID 54431897

IUPACN'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
SMILESCCc1nsc(N=C(Cl)N(C)C)c1C#N
InChIInChI=1S/C9H11ClN4S/c1-4-7-6(5-11)8(15-13-7)12-9(10)14(2)3/h4H2,1-3H3
InChIKeyWIBCFSHGMPHRQB-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.37
Rot. Bonds2

About N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride

N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride (PubChem CID 54431897) has the molecular formula C9H11ClN4S and a molecular weight of 242.73 g/mol. Its IUPAC name is N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride.

Molecular Properties

Compound NameN'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
PubChem CID54431897
Molecular FormulaC9H11ClN4S
Molecular Weight242.73 g/mol
Exact Mass242.04
IUPAC NameN'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride
SMILESCCc1nsc(N=C(Cl)N(C)C)c1C#N
InChIInChI=1S/C9H11ClN4S/c1-4-7-6(5-11)8(15-13-7)12-9(10)14(2)3/h4H2,1-3H3
InChIKeyWIBCFSHGMPHRQB-UHFFFAOYSA-N
XLogP2.37
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.37
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'}, {'alert_name': 'N-C-halo', '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
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
N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
CID 54132417
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylbromoformamidine
CID 54384183
N'-[4-cyano-3-(2-methylpropyl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
CID 54467280
N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
CID 21426746

Frequently Asked Questions

What is the IUPAC name of N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
The IUPAC name of N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride (CID 54431897) is N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride.
What is the SMILES notation for N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
The canonical SMILES for N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride is CCc1nsc(N=C(Cl)N(C)C)c1C#N.
What is the InChIKey of N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
The InChIKey is WIBCFSHGMPHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-4-7-6(5-11)8(15-13-7)12-9(10)14(2)3/h4H2,1-3H3.
What are the key properties of N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride?
N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride has a molecular weight of 242.73 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyano-3-ethyl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl chloride is sourced from PubChem (CID 54431897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).