Thiazole-2-Carboxamidine Hydrochloride

CAS: 247037-82-7 | C4H6ClN3S

2D Structure

Loading 3D structure...

CAS Registry Number: 247037-82-7

Molecular Formula: C4H6ClN3S

Molecular Mass: 163.63 g/mol

Thiazole-2-Carboxamidine Hydrochloride

2-Thiazolecarboximidamide, hydrochloride (1:1)

2-Thiazolecarboximidamide, monohydrochloride

Thiazole-2-carboxamidine hydrochloride

2-Thiazolecarboximidamide hydrochloride

SMILES:

Cl.N=C(N)c1nccs1

InChI=1S/C4H5N3S.ClH/c5-3(6)4-7-1-2-8-4;/h1-2H,(H3,5,6);1H

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	163.63 g/mol	CAS Common Chemistry
	163.63300000000004 g/mol	RDKit
	162.997095872 g/mol	RDKit
	163.633 g/mol	RDKit
	252.457 g/mol	chempirical lib
Canonical SMILES	Cl.N=C(N)C1=NC=CS1	CAS Common Chemistry
InChI	InChI=1S/C4H5N3S.ClH/c5-3(6)4-7-1-2-8-4;/h1-2H,(H3,5,6);1H	CAS Common Chemistry
InChI Key	InChIKey=MOIIOZOJYWYXEP-UHFFFAOYSA-N	CAS Common Chemistry
Name	Thiazole-2-carboxamidine hydrochloride	CAS Common Chemistry
Heavy Atom Count	9	RDKit
	8	chempirical lib
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
	3	chempirical lib
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
	0	chempirical lib
Topological Polar Surface Area	62.760000000000005 Å²	RDKit
	62.76 Å²	RDKit
	50.38 Å²	chempirical lib
LogP	0.8489700000000001	RDKit
	0.849	RDKit
	0.31	chempirical lib
Molar Refractivity	40.3781	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
	0.33	chempirical lib