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89665-72-5 | 5-(N-ETHYL(PHENYLAMINO))METHYL-2-THIOURACIL
CAS No: 89665-72-5 Catalog No: AG0043WH MDL No:
Product Description
Catalog Number:
AG0043WH
Chemical Name:
5-(N-ETHYL(PHENYLAMINO))METHYL-2-THIOURACIL
CAS Number:
89665-72-5
Molecular Formula:
C13H15N3OS
Molecular Weight:
261.3427
IUPAC Name:
5-[(N-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
InChI:
InChI=1S/C13H15N3OS/c1-2-16(11-6-4-3-5-7-11)9-10-8-14-13(18)15-12(10)17/h3-8H,2,9H2,1H3,(H2,14,15,17,18)
InChI Key:
DPDHHUVPHYMCBT-UHFFFAOYSA-N
SMILES:
CCN(c1ccccc1)Cc1c[nH]c(=S)[nH]c1=O
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.094g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.343g/mol
Monoisotopic Mass:
261.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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