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101478-41-5 | Pyrimidine, 5-butyl-2-(4-isothiocyanatophenyl)-
CAS No: 101478-41-5 Catalog No: AG0004KR MDL No:
Product Description
Catalog Number:
AG0004KR
Chemical Name:
Pyrimidine, 5-butyl-2-(4-isothiocyanatophenyl)-
CAS Number:
101478-41-5
Molecular Formula:
C15H15N3S
Molecular Weight:
269.3647
IUPAC Name:
5-butyl-2-(4-isothiocyanatophenyl)pyrimidine
InChI:
InChI=1S/C15H15N3S/c1-2-3-4-12-9-16-15(17-10-12)13-5-7-14(8-6-13)18-11-19/h5-10H,2-4H2,1H3
InChI Key:
QVSUZCIVIDTTBM-UHFFFAOYSA-N
SMILES:
CCCCc1cnc(nc1)c1ccc(cc1)N=C=S
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.099g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.366g/mol
Monoisotopic Mass:
269.099g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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