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13702-02-8 | Carbamimidothioic acid, 2-propynyl ester, monohydrobromide (9CI)
CAS No: 13702-02-8 Catalog No: AG0012PT MDL No:
Product Description
Catalog Number:
AG0012PT
Chemical Name:
Carbamimidothioic acid, 2-propynyl ester, monohydrobromide (9CI)
CAS Number:
13702-02-8
Molecular Formula:
C4H7BrN2S
Molecular Weight:
195.0808
IUPAC Name:
prop-2-ynyl carbamimidothioate
InChI:
InChI=1S/C4H6N2S/c1-2-3-7-4(5)6/h1H,3H2,(H3,5,6)
InChI Key:
CPRHDNAFELKMOF-UHFFFAOYSA-N
SMILES:
NC(=N)SCC#C.Br
Properties
Complexity:
110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
114.025g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
114.166g/mol
Monoisotopic Mass:
114.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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