2- (3,4-Dichlorophenethyl) isothiourea

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CAS Number

75366-03-9

MDL Number

MFCD22683309

Purity

=95%

Smiles

NC(=N)SCCc1ccc(Cl)c(Cl)c1

Chemical Information

2-(3,4-Dichlorophenethyl)isothiourea

CAS Number	75366-03-9
PubChem CID	53706046
IUPAC Name	2-(3,4-dichlorophenyl)ethyl carbamimidothioate
Molecular Formula	C9H10Cl2N2S
Molecular Weight	249.16
XLogP	3.4
Topological Polar Surface Area	75.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	201

SMILES

C1=CC(=C(C=C1CCSC(=N)N)Cl)Cl

InChI

InChI=1S/C9H10Cl2N2S/c10-7-2-1-6(5-8(7)11)3-4-14-9(12)13/h1-2,5H,3-4H2,(H3,12,13)

InChIKey

BXGBLZPKBJAYTH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 75366-03-9

CID: 53706046

Formula: C9H10Cl2N2S

MW: 249.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	249.16
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	247.9941749
Monoisotopic Mass	247.9941749
Topological Polar Surface Area	75.2 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR937234-01	2,4-Dichlorophenethyl alcohol
OR1002429	4- (3,4-Dichlorophenethyl) aniline
OR300681-01	2- (3,4-Dichlorobenzyl) isothiourea hydrochloride
OR1052320-01	2,3-Dichlorophenethyl bromide
OR1023179-01	1- (3,4-Dichlorophenethyl) -4-Methylpiperazine Dihydrochloride
OR931635-01	2,5-Dichlorophenethyl alcohol
OR917823	3,5-Dichlorophenethyl alcohol
PC104273-01	2- (4-Fluoro-benzyl) -isothiourea hydrochloride
OR919967-01	2,6-Dichlorophenethyl alcohol
OR1072690-01	3,5-Dichlorophenethyl bromide

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