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102203-15-6 | Carbamimidothioic acid, [2-[(phenylmethyl)thio]ethyl]-, 3-(1H-imidazol-4-yl)propyl ester (9CI)
CAS No: 102203-15-6 Catalog No: AG0006WW MDL No:
Product Description
Catalog Number:
AG0006WW
Chemical Name:
Carbamimidothioic acid, [2-[(phenylmethyl)thio]ethyl]-, 3-(1H-imidazol-4-yl)propyl ester (9CI)
CAS Number:
102203-15-6
Molecular Formula:
C16H22N4S2
Molecular Weight:
334.5027
IUPAC Name:
3-(1H-imidazol-5-yl)propyl N'-(2-benzylsulfanylethyl)carbamimidothioate
InChI:
InChI=1S/C16H22N4S2/c17-16(22-9-4-7-15-11-18-13-20-15)19-8-10-21-12-14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10,12H2,(H2,17,19)(H,18,20)
InChI Key:
OLMZOTFZIULJIL-UHFFFAOYSA-N
SMILES:
N=C(SCCCc1c[nH]cn1)NCCSCc1ccccc1
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.129g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
334.5g/mol
Monoisotopic Mass:
334.129g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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