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2076-91-7 | Carbamimidothioic acid, C,C'-[2,5-thiophenediylbis(methylene)] ester, hydrochloride (1:2)
CAS No: 2076-91-7 Catalog No: AG002J6A MDL No:
Product Description
Catalog Number:
AG002J6A
Chemical Name:
Carbamimidothioic acid, C,C'-[2,5-thiophenediylbis(methylene)] ester, hydrochloride (1:2)
CAS Number:
2076-91-7
Molecular Formula:
C8H14Cl2N4S3
Molecular Weight:
333.3246
IUPAC Name:
[5-(carbamimidoylsulfanylmethyl)thiophen-2-yl]methyl carbamimidothioate;dihydrochloride
InChI:
InChI=1S/C8H12N4S3.2ClH/c9-7(10)13-3-5-1-2-6(15-5)4-14-8(11)12;;/h1-2H,3-4H2,(H3,9,10)(H3,11,12);2*1H
InChI Key:
DSODRWWHAUGSGD-UHFFFAOYSA-N
SMILES:
NC(=N)SCc1ccc(s1)CSC(=N)N.Cl.Cl
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.976g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
333.308g/mol
Monoisotopic Mass:
331.976g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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